MAGNDATA - Collection of Magnetic Structures

Symmetry operations of the magnetic space group in the setting used:

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	-x,-y,-z,+1	{ -1 \| 0 }
5	y,-x+y,-z,+1	{ -3⁺₀₀₁ \| 0 }
6	x-y,x,-z,+1	{ -3^-₀₀₁ \| 0 }
7	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
8	y,x,-z+1/2,-1	{ 2'₁₁₀ \| 0 0 1/2 }
9	-x,-x+y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
10	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }
11	-y,-x,z+1/2,-1	{ m'₁₁₀ \| 0 0 1/2 }
12	x,x-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
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13	x+1/3,y+2/3,z+2/3,+1	{ 1 \| 1/3 2/3 2/3 }
14	-y+1/3,x-y+2/3,z+2/3,+1	{ 3⁺₀₀₁ \| 1/3 2/3 2/3 }
15	-x+y+1/3,-x+2/3,z+2/3,+1	{ 3^-₀₀₁ \| 1/3 2/3 2/3 }
16	-x+1/3,-y+2/3,-z+2/3,+1	{ -1 \| 1/3 2/3 2/3 }
17	y+1/3,-x+y+2/3,-z+2/3,+1	{ -3⁺₀₀₁ \| 1/3 2/3 2/3 }
18	x-y+1/3,x+2/3,-z+2/3,+1	{ -3^-₀₀₁ \| 1/3 2/3 2/3 }
19	x-y+1/3,-y+2/3,-z+1/6,-1	{ 2'₁₀₀ \| 1/3 2/3 1/6 }
20	y+1/3,x+2/3,-z+1/6,-1	{ 2'₁₁₀ \| 1/3 2/3 1/6 }
21	-x+1/3,-x+y+2/3,-z+1/6,-1	{ 2'₀₁₀ \| 1/3 2/3 1/6 }
22	-x+y+1/3,y+2/3,z+1/6,-1	{ m'₁₀₀ \| 1/3 2/3 1/6 }
23	-y+1/3,-x+2/3,z+1/6,-1	{ m'₁₁₀ \| 1/3 2/3 1/6 }
24	x+1/3,x-y+2/3,z+1/6,-1	{ m'₀₁₀ \| 1/3 2/3 1/6 }
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25	x+2/3,y+1/3,z+1/3,+1	{ 1 \| 2/3 1/3 1/3 }
26	-y+2/3,x-y+1/3,z+1/3,+1	{ 3⁺₀₀₁ \| 2/3 1/3 1/3 }
27	-x+y+2/3,-x+1/3,z+1/3,+1	{ 3^-₀₀₁ \| 2/3 1/3 1/3 }
28	-x+2/3,-y+1/3,-z+1/3,+1	{ -1 \| 2/3 1/3 1/3 }
29	y+2/3,-x+y+1/3,-z+1/3,+1	{ -3⁺₀₀₁ \| 2/3 1/3 1/3 }
30	x-y+2/3,x+1/3,-z+1/3,+1	{ -3^-₀₀₁ \| 2/3 1/3 1/3 }
31	x-y+2/3,-y+1/3,-z+5/6,-1	{ 2'₁₀₀ \| 2/3 1/3 5/6 }
32	y+2/3,x+1/3,-z+5/6,-1	{ 2'₁₁₀ \| 2/3 1/3 5/6 }
33	-x+2/3,-x+y+1/3,-z+5/6,-1	{ 2'₀₁₀ \| 2/3 1/3 5/6 }
34	-x+y+2/3,y+1/3,z+5/6,-1	{ m'₁₀₀ \| 2/3 1/3 5/6 }
35	-y+2/3,-x+1/3,z+5/6,-1	{ m'₁₁₀ \| 2/3 1/3 5/6 }
36	x+2/3,x-y+1/3,z+5/6,-1	{ m'₀₁₀ \| 2/3 1/3 5/6 }

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N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x+y,-x,z,+1	3^-₀₀₁
4	-y,x-y,z,+1	3⁺₀₀₁
5	y,-x+y,-z,+1	-3⁺₀₀₁
6	x-y,x,-z,+1	-3^-₀₀₁
7	-x,-x+y,-z,-1	2'₀₁₀
8	-x+y,y,z,-1	m'₁₀₀
9	-y,-x,z,-1	m'₁₁₀
10	y,x,-z,-1	2'₁₁₀
11	x-y,-y,-z,-1	2'₁₀₀
12	x,x-y,z,-1	m'₀₁₀

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.67400	0.0	0.25	18	m_x,2m_x,m_z	0.6(5)	1.2	3.8(3)	3.94
Fe2	Fe	0.00000	0.00000	0.00000	6	0,0,m_z	0.0	0.0	-4.1(2)	4.10
Fe3	Fe	0.00000	0.00000	0.83605	12	0,0,m_z	0.0	0.0	-4.1(2)	4.10

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
O1	O	0.48904	0.07524	0.10929	36
O5	O	0.20262	0.93670	0.05423	36
O3	O	0.41922	0.94148	0.05488	36
O6	O	0.06701	0.93261	0.02712	36
O4	O	0.41034	0.80124	0.02900	36
O2	O	0.61306	0.20170	0.14073	36
C1	C	0.51809	0.14947	0.12949	36
C2	C	0.36734	0.85236	0.04122	36
C3	C	0.16058	0.98223	0.03957	36
N1	N	0.28153	0.00000	0.25003	18
C11	C	0.32780	0.33255	0.05313	36
H1	H	0.45815	0.17033	0.13817	36
H2	H	0.27887	0.81480	0.03954	36
H3	H	0.20634	0.07060	0.03712	36
H11	H	0.46124	0.40040	0.08423	36
H31	H	0.24810	0.26160	0.05292	36
H41	H	0.37310	0.33090	0.03243	36
H51	H	0.32260	0.40570	0.05223	36

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.67400	0.00000	0.25000	m_x,2m_x,m_z	0.60000	1.20000	3.80000
2	0.00000	0.67400	0.25000	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
3	0.32600	0.32600	0.25000	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
4	0.32600	0.00000	0.75000	m_x,2m_x,m_z	0.60000	1.20000	3.80000
5	0.00000	0.32600	0.75000	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
6	0.67400	0.67400	0.75000	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
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7	0.00733	0.66667	0.91667	m_x,2m_x,m_z	0.60000	1.20000	3.80000
8	0.33333	0.34067	0.91667	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
9	0.65933	0.99267	0.91667	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
10	0.65933	0.66667	0.41667	m_x,2m_x,m_z	0.60000	1.20000	3.80000
11	0.33333	0.99267	0.41667	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
12	0.00733	0.34067	0.41667	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
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13	0.34067	0.33333	0.58333	m_x,2m_x,m_z	0.60000	1.20000	3.80000
14	0.66667	0.00733	0.58333	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
15	0.99267	0.65933	0.58333	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
16	0.99267	0.33333	0.08333	m_x,2m_x,m_z	0.60000	1.20000	3.80000
17	0.66667	0.65933	0.08333	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
18	0.34067	0.00733	0.08333	m_x,-m_x,m_z	0.60000	-0.60000	3.80000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-4.10000
2	0.00000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	-4.10000
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3	0.33333	0.66667	0.66667	0,0,m_z	0.00000	0.00000	-4.10000
4	0.33333	0.66667	0.16667	0,0,m_z	0.00000	0.00000	-4.10000
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5	0.66667	0.33333	0.33333	0,0,m_z	0.00000	0.00000	-4.10000
6	0.66667	0.33333	0.83333	0,0,m_z	0.00000	0.00000	-4.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.83605	0,0,m_z	0.00000	0.00000	-4.10000
2	0.00000	0.00000	0.16395	0,0,m_z	0.00000	0.00000	-4.10000
3	0.00000	0.00000	0.66395	0,0,m_z	0.00000	0.00000	-4.10000
4	0.00000	0.00000	0.33605	0,0,m_z	0.00000	0.00000	-4.10000
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5	0.33333	0.66667	0.50272	0,0,m_z	0.00000	0.00000	-4.10000
6	0.33333	0.66667	0.83062	0,0,m_z	0.00000	0.00000	-4.10000
7	0.33333	0.66667	0.33062	0,0,m_z	0.00000	0.00000	-4.10000
8	0.33333	0.66667	0.00272	0,0,m_z	0.00000	0.00000	-4.10000
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9	0.66667	0.33333	0.16938	0,0,m_z	0.00000	0.00000	-4.10000
10	0.66667	0.33333	0.49728	0,0,m_z	0.00000	0.00000	-4.10000
11	0.66667	0.33333	0.99728	0,0,m_z	0.00000	0.00000	-4.10000
12	0.66667	0.33333	0.66938	0,0,m_z	0.00000	0.00000	-4.10000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.48904	0.07524	0.10929
2	0.92476	0.41380	0.10929
3	0.58620	0.51096	0.10929
4	0.51096	0.92476	0.89071
5	0.07524	0.58620	0.89071
6	0.41380	0.48904	0.89071
7	0.41380	0.92476	0.39071
8	0.07524	0.48904	0.39071
9	0.51096	0.58620	0.39071
10	0.58620	0.07524	0.60929
11	0.92476	0.51096	0.60929
12	0.48904	0.41380	0.60929
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13	0.82237	0.74191	0.77596
14	0.25809	0.08047	0.77596
15	0.91953	0.17763	0.77596
16	0.84429	0.59143	0.55738
17	0.40857	0.25287	0.55738
18	0.74713	0.15571	0.55738
19	0.74713	0.59143	0.05738
20	0.40857	0.15571	0.05738
21	0.84429	0.25287	0.05738
22	0.91953	0.74191	0.27596
23	0.25809	0.17763	0.27596
24	0.82237	0.08047	0.27596
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25	0.15571	0.40857	0.44262
26	0.59143	0.74713	0.44262
27	0.25287	0.84429	0.44262
28	0.17763	0.25809	0.22404
29	0.74191	0.91953	0.22404
30	0.08047	0.82237	0.22404
31	0.08047	0.25809	0.72404
32	0.74191	0.82237	0.72404
33	0.17763	0.91953	0.72404
34	0.25287	0.40857	0.94262
35	0.59143	0.84429	0.94262
36	0.15571	0.74713	0.94262

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.20262	0.93670	0.05423
2	0.06330	0.26592	0.05423
3	0.73408	0.79738	0.05423
4	0.79738	0.06330	0.94577
5	0.93670	0.73408	0.94577
6	0.26592	0.20262	0.94577
7	0.26592	0.06330	0.44577
8	0.93670	0.20262	0.44577
9	0.79738	0.73408	0.44577
10	0.73408	0.93670	0.55423
11	0.06330	0.79738	0.55423
12	0.20262	0.26592	0.55423
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13	0.53595	0.60337	0.72090
14	0.39663	0.93259	0.72090
15	0.06741	0.46405	0.72090
16	0.13071	0.72997	0.61244
17	0.27003	0.40075	0.61244
18	0.59925	0.86929	0.61244
19	0.59925	0.72997	0.11244
20	0.27003	0.86929	0.11244
21	0.13071	0.40075	0.11244
22	0.06741	0.60337	0.22090
23	0.39663	0.46405	0.22090
24	0.53595	0.93259	0.22090
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25	0.86929	0.27003	0.38756
26	0.72997	0.59925	0.38756
27	0.40075	0.13071	0.38756
28	0.46405	0.39663	0.27910
29	0.60337	0.06741	0.27910
30	0.93259	0.53595	0.27910
31	0.93259	0.39663	0.77910
32	0.60337	0.53595	0.77910
33	0.46405	0.06741	0.77910
34	0.40075	0.27003	0.88756
35	0.72997	0.13071	0.88756
36	0.86929	0.59925	0.88756

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.41922	0.94148	0.05488
2	0.05852	0.47774	0.05488
3	0.52226	0.58078	0.05488
4	0.58078	0.05852	0.94512
5	0.94148	0.52226	0.94512
6	0.47774	0.41922	0.94512
7	0.47774	0.05852	0.44512
8	0.94148	0.41922	0.44512
9	0.58078	0.52226	0.44512
10	0.52226	0.94148	0.55488
11	0.05852	0.58078	0.55488
12	0.41922	0.47774	0.55488
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13	0.75255	0.60815	0.72155
14	0.39185	0.14441	0.72155
15	0.85559	0.24745	0.72155
16	0.91411	0.72519	0.61179
17	0.27481	0.18893	0.61179
18	0.81107	0.08589	0.61179
19	0.81107	0.72519	0.11179
20	0.27481	0.08589	0.11179
21	0.91411	0.18893	0.11179
22	0.85559	0.60815	0.22155
23	0.39185	0.24745	0.22155
24	0.75255	0.14441	0.22155
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25	0.08589	0.27481	0.38821
26	0.72519	0.81107	0.38821
27	0.18893	0.91411	0.38821
28	0.24745	0.39185	0.27845
29	0.60815	0.85559	0.27845
30	0.14441	0.75255	0.27845
31	0.14441	0.39185	0.77845
32	0.60815	0.75255	0.77845
33	0.24745	0.85559	0.77845
34	0.18893	0.27481	0.88821
35	0.72519	0.91411	0.88821
36	0.08589	0.81107	0.88821

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.06701	0.93261	0.02712
2	0.06739	0.13440	0.02712
3	0.86560	0.93299	0.02712
4	0.93299	0.06739	0.97288
5	0.93261	0.86560	0.97288
6	0.13440	0.06701	0.97288
7	0.13440	0.06739	0.47288
8	0.93261	0.06701	0.47288
9	0.93299	0.86560	0.47288
10	0.86560	0.93261	0.52712
11	0.06739	0.93299	0.52712
12	0.06701	0.13440	0.52712
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13	0.40034	0.59928	0.69379
14	0.40072	0.80107	0.69379
15	0.19893	0.59966	0.69379
16	0.26632	0.73406	0.63955
17	0.26594	0.53227	0.63955
18	0.46773	0.73368	0.63955
19	0.46773	0.73406	0.13955
20	0.26594	0.73368	0.13955
21	0.26632	0.53227	0.13955
22	0.19893	0.59928	0.19379
23	0.40072	0.59966	0.19379
24	0.40034	0.80107	0.19379
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25	0.73368	0.26594	0.36045
26	0.73406	0.46773	0.36045
27	0.53227	0.26632	0.36045
28	0.59966	0.40072	0.30621
29	0.59928	0.19893	0.30621
30	0.80107	0.40034	0.30621
31	0.80107	0.40072	0.80621
32	0.59928	0.40034	0.80621
33	0.59966	0.19893	0.80621
34	0.53227	0.26594	0.86045
35	0.73406	0.26632	0.86045
36	0.73368	0.46773	0.86045

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.41034	0.80124	0.02900
2	0.19876	0.60910	0.02900
3	0.39090	0.58966	0.02900
4	0.58966	0.19876	0.97100
5	0.80124	0.39090	0.97100
6	0.60910	0.41034	0.97100
7	0.60910	0.19876	0.47100
8	0.80124	0.41034	0.47100
9	0.58966	0.39090	0.47100
10	0.39090	0.80124	0.52900
11	0.19876	0.58966	0.52900
12	0.41034	0.60910	0.52900
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13	0.74367	0.46791	0.69567
14	0.53209	0.27577	0.69567
15	0.72423	0.25633	0.69567
16	0.92299	0.86543	0.63767
17	0.13457	0.05757	0.63767
18	0.94243	0.07701	0.63767
19	0.94243	0.86543	0.13767
20	0.13457	0.07701	0.13767
21	0.92299	0.05757	0.13767
22	0.72423	0.46791	0.19567
23	0.53209	0.25633	0.19567
24	0.74367	0.27577	0.19567
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25	0.07701	0.13457	0.36233
26	0.86543	0.94243	0.36233
27	0.05757	0.92299	0.36233
28	0.25633	0.53209	0.30433
29	0.46791	0.72423	0.30433
30	0.27577	0.74367	0.30433
31	0.27577	0.53209	0.80433
32	0.46791	0.74367	0.80433
33	0.25633	0.72423	0.80433
34	0.05757	0.13457	0.86233
35	0.86543	0.92299	0.86233
36	0.07701	0.94243	0.86233

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.61306	0.20170	0.14073
2	0.79830	0.41136	0.14073
3	0.58864	0.38694	0.14073
4	0.38694	0.79830	0.85927
5	0.20170	0.58864	0.85927
6	0.41136	0.61306	0.85927
7	0.41136	0.79830	0.35927
8	0.20170	0.61306	0.35927
9	0.38694	0.58864	0.35927
10	0.58864	0.20170	0.64073
11	0.79830	0.38694	0.64073
12	0.61306	0.41136	0.64073
(1/3,2/3,2/3) + set click here to show and hide
13	0.94639	0.86837	0.80740
14	0.13163	0.07803	0.80740
15	0.92197	0.05361	0.80740
16	0.72027	0.46497	0.52594
17	0.53503	0.25531	0.52594
18	0.74469	0.27973	0.52594
19	0.74469	0.46497	0.02594
20	0.53503	0.27973	0.02594
21	0.72027	0.25531	0.02594
22	0.92197	0.86837	0.30740
23	0.13163	0.05361	0.30740
24	0.94639	0.07803	0.30740
(2/3,1/3,1/3) + set click here to show and hide
25	0.27973	0.53503	0.47406
26	0.46497	0.74469	0.47406
27	0.25531	0.72027	0.47406
28	0.05361	0.13163	0.19260
29	0.86837	0.92197	0.19260
30	0.07803	0.94639	0.19260
31	0.07803	0.13163	0.69260
32	0.86837	0.94639	0.69260
33	0.05361	0.92197	0.69260
34	0.25531	0.53503	0.97406
35	0.46497	0.72027	0.97406
36	0.27973	0.74469	0.97406

Set of atoms in the unit cell related by symmetry with the atom C1:

Atom	x	y	z
1	0.51809	0.14947	0.12949
2	0.85053	0.36862	0.12949
3	0.63138	0.48191	0.12949
4	0.48191	0.85053	0.87051
5	0.14947	0.63138	0.87051
6	0.36862	0.51809	0.87051
7	0.36862	0.85053	0.37051
8	0.14947	0.51809	0.37051
9	0.48191	0.63138	0.37051
10	0.63138	0.14947	0.62949
11	0.85053	0.48191	0.62949
12	0.51809	0.36862	0.62949
(1/3,2/3,2/3) + set click here to show and hide
13	0.85142	0.81614	0.79616
14	0.18386	0.03529	0.79616
15	0.96471	0.14858	0.79616
16	0.81524	0.51720	0.53718
17	0.48280	0.29805	0.53718
18	0.70195	0.18476	0.53718
19	0.70195	0.51720	0.03718
20	0.48280	0.18476	0.03718
21	0.81524	0.29805	0.03718
22	0.96471	0.81614	0.29616
23	0.18386	0.14858	0.29616
24	0.85142	0.03529	0.29616
(2/3,1/3,1/3) + set click here to show and hide
25	0.18476	0.48280	0.46282
26	0.51720	0.70195	0.46282
27	0.29805	0.81524	0.46282
28	0.14858	0.18386	0.20384
29	0.81614	0.96471	0.20384
30	0.03529	0.85142	0.20384
31	0.03529	0.18386	0.70384
32	0.81614	0.85142	0.70384
33	0.14858	0.96471	0.70384
34	0.29805	0.48280	0.96282
35	0.51720	0.81524	0.96282
36	0.18476	0.70195	0.96282

Set of atoms in the unit cell related by symmetry with the atom C2:

Atom	x	y	z
1	0.36734	0.85236	0.04122
2	0.14764	0.51498	0.04122
3	0.48502	0.63266	0.04122
4	0.63266	0.14764	0.95878
5	0.85236	0.48502	0.95878
6	0.51498	0.36734	0.95878
7	0.51498	0.14764	0.45878
8	0.85236	0.36734	0.45878
9	0.63266	0.48502	0.45878
10	0.48502	0.85236	0.54122
11	0.14764	0.63266	0.54122
12	0.36734	0.51498	0.54122
(1/3,2/3,2/3) + set click here to show and hide
13	0.70067	0.51903	0.70789
14	0.48097	0.18165	0.70789
15	0.81835	0.29933	0.70789
16	0.96599	0.81431	0.62545
17	0.18569	0.15169	0.62545
18	0.84831	0.03401	0.62545
19	0.84831	0.81431	0.12545
20	0.18569	0.03401	0.12545
21	0.96599	0.15169	0.12545
22	0.81835	0.51903	0.20789
23	0.48097	0.29933	0.20789
24	0.70067	0.18165	0.20789
(2/3,1/3,1/3) + set click here to show and hide
25	0.03401	0.18569	0.37455
26	0.81431	0.84831	0.37455
27	0.15169	0.96599	0.37455
28	0.29933	0.48097	0.29211
29	0.51903	0.81835	0.29211
30	0.18165	0.70067	0.29211
31	0.18165	0.48097	0.79211
32	0.51903	0.70067	0.79211
33	0.29933	0.81835	0.79211
34	0.15169	0.18569	0.87455
35	0.81431	0.96599	0.87455
36	0.03401	0.84831	0.87455

Set of atoms in the unit cell related by symmetry with the atom C3:

Atom	x	y	z
1	0.16058	0.98223	0.03957
2	0.01777	0.17835	0.03957
3	0.82165	0.83942	0.03957
4	0.83942	0.01777	0.96043
5	0.98223	0.82165	0.96043
6	0.17835	0.16058	0.96043
7	0.17835	0.01777	0.46043
8	0.98223	0.16058	0.46043
9	0.83942	0.82165	0.46043
10	0.82165	0.98223	0.53957
11	0.01777	0.83942	0.53957
12	0.16058	0.17835	0.53957
(1/3,2/3,2/3) + set click here to show and hide
13	0.49391	0.64890	0.70624
14	0.35110	0.84502	0.70624
15	0.15498	0.50609	0.70624
16	0.17275	0.68444	0.62710
17	0.31556	0.48832	0.62710
18	0.51168	0.82725	0.62710
19	0.51168	0.68444	0.12710
20	0.31556	0.82725	0.12710
21	0.17275	0.48832	0.12710
22	0.15498	0.64890	0.20624
23	0.35110	0.50609	0.20624
24	0.49391	0.84502	0.20624
(2/3,1/3,1/3) + set click here to show and hide
25	0.82725	0.31556	0.37290
26	0.68444	0.51168	0.37290
27	0.48832	0.17275	0.37290
28	0.50609	0.35110	0.29376
29	0.64890	0.15498	0.29376
30	0.84502	0.49391	0.29376
31	0.84502	0.35110	0.79376
32	0.64890	0.49391	0.79376
33	0.50609	0.15498	0.79376
34	0.48832	0.31556	0.87290
35	0.68444	0.17275	0.87290
36	0.82725	0.51168	0.87290

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.28153	0.00000	0.25003
2	0.00000	0.28153	0.25003
3	0.71847	0.71847	0.25003
4	0.71847	0.00000	0.74997
5	0.00000	0.71847	0.74997
6	0.28153	0.28153	0.74997
(1/3,2/3,2/3) + set click here to show and hide
7	0.61486	0.66667	0.91670
8	0.33333	0.94820	0.91670
9	0.05180	0.38514	0.91670
10	0.05180	0.66667	0.41664
11	0.33333	0.38514	0.41664
12	0.61486	0.94820	0.41664
(2/3,1/3,1/3) + set click here to show and hide
13	0.94820	0.33333	0.58336
14	0.66667	0.61486	0.58336
15	0.38514	0.05180	0.58336
16	0.38514	0.33333	0.08330
17	0.66667	0.05180	0.08330
18	0.94820	0.61486	0.08330

Set of atoms in the unit cell related by symmetry with the atom C11:

Atom	x	y	z
1	0.32780	0.33255	0.05313
2	0.66745	0.99525	0.05313
3	0.00475	0.67220	0.05313
4	0.67220	0.66745	0.94687
5	0.33255	0.00475	0.94687
6	0.99525	0.32780	0.94687
7	0.99525	0.66745	0.44687
8	0.33255	0.32780	0.44687
9	0.67220	0.00475	0.44687
10	0.00475	0.33255	0.55313
11	0.66745	0.67220	0.55313
12	0.32780	0.99525	0.55313
(1/3,2/3,2/3) + set click here to show and hide
13	0.66113	0.99922	0.71980
14	0.00078	0.66192	0.71980
15	0.33808	0.33887	0.71980
16	0.00553	0.33412	0.61354
17	0.66588	0.67142	0.61354
18	0.32858	0.99447	0.61354
19	0.32858	0.33412	0.11354
20	0.66588	0.99447	0.11354
21	0.00553	0.67142	0.11354
22	0.33808	0.99922	0.21980
23	0.00078	0.33887	0.21980
24	0.66113	0.66192	0.21980
(2/3,1/3,1/3) + set click here to show and hide
25	0.99447	0.66588	0.38646
26	0.33412	0.32858	0.38646
27	0.67142	0.00553	0.38646
28	0.33887	0.00078	0.28020
29	0.99922	0.33808	0.28020
30	0.66192	0.66113	0.28020
31	0.66192	0.00078	0.78020
32	0.99922	0.66113	0.78020
33	0.33887	0.33808	0.78020
34	0.67142	0.66588	0.88646
35	0.33412	0.00553	0.88646
36	0.99447	0.32858	0.88646

Set of atoms in the unit cell related by symmetry with the atom H1:

Atom	x	y	z
1	0.45815	0.17033	0.13817
2	0.82967	0.28782	0.13817
3	0.71218	0.54185	0.13817
4	0.54185	0.82967	0.86183
5	0.17033	0.71218	0.86183
6	0.28782	0.45815	0.86183
7	0.28782	0.82967	0.36183
8	0.17033	0.45815	0.36183
9	0.54185	0.71218	0.36183
10	0.71218	0.17033	0.63817
11	0.82967	0.54185	0.63817
12	0.45815	0.28782	0.63817
(1/3,2/3,2/3) + set click here to show and hide
13	0.79148	0.83700	0.80484
14	0.16300	0.95449	0.80484
15	0.04551	0.20852	0.80484
16	0.87518	0.49634	0.52850
17	0.50366	0.37885	0.52850
18	0.62115	0.12482	0.52850
19	0.62115	0.49634	0.02850
20	0.50366	0.12482	0.02850
21	0.87518	0.37885	0.02850
22	0.04551	0.83700	0.30484
23	0.16300	0.20852	0.30484
24	0.79148	0.95449	0.30484
(2/3,1/3,1/3) + set click here to show and hide
25	0.12482	0.50366	0.47150
26	0.49634	0.62115	0.47150
27	0.37885	0.87518	0.47150
28	0.20852	0.16300	0.19516
29	0.83700	0.04551	0.19516
30	0.95449	0.79148	0.19516
31	0.95449	0.16300	0.69516
32	0.83700	0.79148	0.69516
33	0.20852	0.04551	0.69516
34	0.37885	0.50366	0.97150
35	0.49634	0.87518	0.97150
36	0.12482	0.62115	0.97150

Set of atoms in the unit cell related by symmetry with the atom H2:

Atom	x	y	z
1	0.27887	0.81480	0.03954
2	0.18520	0.46407	0.03954
3	0.53593	0.72113	0.03954
4	0.72113	0.18520	0.96046
5	0.81480	0.53593	0.96046
6	0.46407	0.27887	0.96046
7	0.46407	0.18520	0.46046
8	0.81480	0.27887	0.46046
9	0.72113	0.53593	0.46046
10	0.53593	0.81480	0.53954
11	0.18520	0.72113	0.53954
12	0.27887	0.46407	0.53954
(1/3,2/3,2/3) + set click here to show and hide
13	0.61220	0.48147	0.70621
14	0.51853	0.13074	0.70621
15	0.86926	0.38780	0.70621
16	0.05446	0.85187	0.62713
17	0.14813	0.20260	0.62713
18	0.79740	0.94554	0.62713
19	0.79740	0.85187	0.12713
20	0.14813	0.94554	0.12713
21	0.05446	0.20260	0.12713
22	0.86926	0.48147	0.20621
23	0.51853	0.38780	0.20621
24	0.61220	0.13074	0.20621
(2/3,1/3,1/3) + set click here to show and hide
25	0.94554	0.14813	0.37287
26	0.85187	0.79740	0.37287
27	0.20260	0.05446	0.37287
28	0.38780	0.51853	0.29379
29	0.48147	0.86926	0.29379
30	0.13074	0.61220	0.29379
31	0.13074	0.51853	0.79379
32	0.48147	0.61220	0.79379
33	0.38780	0.86926	0.79379
34	0.20260	0.14813	0.87287
35	0.85187	0.05446	0.87287
36	0.94554	0.79740	0.87287

Set of atoms in the unit cell related by symmetry with the atom H3:

Atom	x	y	z
1	0.20634	0.07060	0.03712
2	0.92940	0.13574	0.03712
3	0.86426	0.79366	0.03712
4	0.79366	0.92940	0.96288
5	0.07060	0.86426	0.96288
6	0.13574	0.20634	0.96288
7	0.13574	0.92940	0.46288
8	0.07060	0.20634	0.46288
9	0.79366	0.86426	0.46288
10	0.86426	0.07060	0.53712
11	0.92940	0.79366	0.53712
12	0.20634	0.13574	0.53712
(1/3,2/3,2/3) + set click here to show and hide
13	0.53967	0.73727	0.70379
14	0.26273	0.80241	0.70379
15	0.19759	0.46033	0.70379
16	0.12699	0.59607	0.62955
17	0.40393	0.53093	0.62955
18	0.46907	0.87301	0.62955
19	0.46907	0.59607	0.12955
20	0.40393	0.87301	0.12955
21	0.12699	0.53093	0.12955
22	0.19759	0.73727	0.20379
23	0.26273	0.46033	0.20379
24	0.53967	0.80241	0.20379
(2/3,1/3,1/3) + set click here to show and hide
25	0.87301	0.40393	0.37045
26	0.59607	0.46907	0.37045
27	0.53093	0.12699	0.37045
28	0.46033	0.26273	0.29621
29	0.73727	0.19759	0.29621
30	0.80241	0.53967	0.29621
31	0.80241	0.26273	0.79621
32	0.73727	0.53967	0.79621
33	0.46033	0.19759	0.79621
34	0.53093	0.40393	0.87045
35	0.59607	0.12699	0.87045
36	0.87301	0.46907	0.87045

Set of atoms in the unit cell related by symmetry with the atom H11:

Atom	x	y	z
1	0.46124	0.40040	0.08423
2	0.59960	0.06084	0.08423
3	0.93916	0.53876	0.08423
4	0.53876	0.59960	0.91577
5	0.40040	0.93916	0.91577
6	0.06084	0.46124	0.91577
7	0.06084	0.59960	0.41577
8	0.40040	0.46124	0.41577
9	0.53876	0.93916	0.41577
10	0.93916	0.40040	0.58423
11	0.59960	0.53876	0.58423
12	0.46124	0.06084	0.58423
(1/3,2/3,2/3) + set click here to show and hide
13	0.79457	0.06707	0.75090
14	0.93293	0.72751	0.75090
15	0.27249	0.20543	0.75090
16	0.87209	0.26627	0.58244
17	0.73373	0.60583	0.58244
18	0.39417	0.12791	0.58244
19	0.39417	0.26627	0.08244
20	0.73373	0.12791	0.08244
21	0.87209	0.60583	0.08244
22	0.27249	0.06707	0.25090
23	0.93293	0.20543	0.25090
24	0.79457	0.72751	0.25090
(2/3,1/3,1/3) + set click here to show and hide
25	0.12791	0.73373	0.41756
26	0.26627	0.39417	0.41756
27	0.60583	0.87209	0.41756
28	0.20543	0.93293	0.24910
29	0.06707	0.27249	0.24910
30	0.72751	0.79457	0.24910
31	0.72751	0.93293	0.74910
32	0.06707	0.79457	0.74910
33	0.20543	0.27249	0.74910
34	0.60583	0.73373	0.91756
35	0.26627	0.87209	0.91756
36	0.12791	0.39417	0.91756

Set of atoms in the unit cell related by symmetry with the atom H31:

Atom	x	y	z
1	0.24810	0.26160	0.05292
2	0.73840	0.98650	0.05292
3	0.01350	0.75190	0.05292
4	0.75190	0.73840	0.94708
5	0.26160	0.01350	0.94708
6	0.98650	0.24810	0.94708
7	0.98650	0.73840	0.44708
8	0.26160	0.24810	0.44708
9	0.75190	0.01350	0.44708
10	0.01350	0.26160	0.55292
11	0.73840	0.75190	0.55292
12	0.24810	0.98650	0.55292
(1/3,2/3,2/3) + set click here to show and hide
13	0.58143	0.92827	0.71959
14	0.07173	0.65317	0.71959
15	0.34683	0.41857	0.71959
16	0.08523	0.40507	0.61375
17	0.59493	0.68017	0.61375
18	0.31983	0.91477	0.61375
19	0.31983	0.40507	0.11375
20	0.59493	0.91477	0.11375
21	0.08523	0.68017	0.11375
22	0.34683	0.92827	0.21959
23	0.07173	0.41857	0.21959
24	0.58143	0.65317	0.21959
(2/3,1/3,1/3) + set click here to show and hide
25	0.91477	0.59493	0.38625
26	0.40507	0.31983	0.38625
27	0.68017	0.08523	0.38625
28	0.41857	0.07173	0.28041
29	0.92827	0.34683	0.28041
30	0.65317	0.58143	0.28041
31	0.65317	0.07173	0.78041
32	0.92827	0.58143	0.78041
33	0.41857	0.34683	0.78041
34	0.68017	0.59493	0.88625
35	0.40507	0.08523	0.88625
36	0.91477	0.31983	0.88625

Set of atoms in the unit cell related by symmetry with the atom H41:

Atom	x	y	z
1	0.37310	0.33090	0.03243
2	0.66910	0.04220	0.03243
3	0.95780	0.62690	0.03243
4	0.62690	0.66910	0.96757
5	0.33090	0.95780	0.96757
6	0.04220	0.37310	0.96757
7	0.04220	0.66910	0.46757
8	0.33090	0.37310	0.46757
9	0.62690	0.95780	0.46757
10	0.95780	0.33090	0.53243
11	0.66910	0.62690	0.53243
12	0.37310	0.04220	0.53243
(1/3,2/3,2/3) + set click here to show and hide
13	0.70643	0.99757	0.69910
14	0.00243	0.70887	0.69910
15	0.29113	0.29357	0.69910
16	0.96023	0.33577	0.63424
17	0.66423	0.62447	0.63424
18	0.37553	0.03977	0.63424
19	0.37553	0.33577	0.13424
20	0.66423	0.03977	0.13424
21	0.96023	0.62447	0.13424
22	0.29113	0.99757	0.19910
23	0.00243	0.29357	0.19910
24	0.70643	0.70887	0.19910
(2/3,1/3,1/3) + set click here to show and hide
25	0.03977	0.66423	0.36576
26	0.33577	0.37553	0.36576
27	0.62447	0.96023	0.36576
28	0.29357	0.00243	0.30090
29	0.99757	0.29113	0.30090
30	0.70887	0.70643	0.30090
31	0.70887	0.00243	0.80090
32	0.99757	0.70643	0.80090
33	0.29357	0.29113	0.80090
34	0.62447	0.66423	0.86576
35	0.33577	0.96023	0.86576
36	0.03977	0.37553	0.86576

Set of atoms in the unit cell related by symmetry with the atom H51:

Atom	x	y	z
1	0.32260	0.40570	0.05223
2	0.59430	0.91690	0.05223
3	0.08310	0.67740	0.05223
4	0.67740	0.59430	0.94777
5	0.40570	0.08310	0.94777
6	0.91690	0.32260	0.94777
7	0.91690	0.59430	0.44777
8	0.40570	0.32260	0.44777
9	0.67740	0.08310	0.44777
10	0.08310	0.40570	0.55223
11	0.59430	0.67740	0.55223
12	0.32260	0.91690	0.55223
(1/3,2/3,2/3) + set click here to show and hide
13	0.65593	0.07237	0.71890
14	0.92763	0.58357	0.71890
15	0.41643	0.34407	0.71890
16	0.01073	0.26097	0.61444
17	0.73903	0.74977	0.61444
18	0.25023	0.98927	0.61444
19	0.25023	0.26097	0.11444
20	0.73903	0.98927	0.11444
21	0.01073	0.74977	0.11444
22	0.41643	0.07237	0.21890
23	0.92763	0.34407	0.21890
24	0.65593	0.58357	0.21890
(2/3,1/3,1/3) + set click here to show and hide
25	0.98927	0.73903	0.38556
26	0.26097	0.25023	0.38556
27	0.74977	0.01073	0.38556
28	0.34407	0.92763	0.28110
29	0.07237	0.41643	0.28110
30	0.58357	0.65593	0.28110
31	0.58357	0.92763	0.78110
32	0.07237	0.65593	0.78110
33	0.34407	0.41643	0.78110
34	0.74977	0.73903	0.88556
35	0.26097	0.01073	0.88556
36	0.98927	0.25023	0.88556

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Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.67400	0.0	0.25	18	m_x,2m_x,m_z	0.6(5)	1.2	3.8(3)	3.94
Fe2	Fe	0.00000	0.00000	0.00000	6	0,0,m_z	0.0	0.0	-4.1(2)	4.10
Fe3	Fe	0.00000	0.00000	0.83605	12	0,0,m_z	0.0	0.0	-4.1(2)	4.10

[Show all magnetic atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.67400	0.00000	0.25000	m_x,2m_x,m_z	0.60000	1.20000	3.80000
2	0.00000	0.67400	0.25000	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
3	0.32600	0.32600	0.25000	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
4	0.32600	0.00000	0.75000	m_x,2m_x,m_z	0.60000	1.20000	3.80000
5	0.00000	0.32600	0.75000	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
6	0.67400	0.67400	0.75000	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
(1/3,2/3,2/3) + set click here to show and hide
7	0.00733	0.66667	0.91667	m_x,2m_x,m_z	0.60000	1.20000	3.80000
8	0.33333	0.34067	0.91667	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
9	0.65933	0.99267	0.91667	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
10	0.65933	0.66667	0.41667	m_x,2m_x,m_z	0.60000	1.20000	3.80000
11	0.33333	0.99267	0.41667	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
12	0.00733	0.34067	0.41667	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
(2/3,1/3,1/3) + set click here to show and hide
13	0.34067	0.33333	0.58333	m_x,2m_x,m_z	0.60000	1.20000	3.80000
14	0.66667	0.00733	0.58333	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
15	0.99267	0.65933	0.58333	m_x,-m_x,m_z	0.60000	-0.60000	3.80000
16	0.99267	0.33333	0.08333	m_x,2m_x,m_z	0.60000	1.20000	3.80000
17	0.66667	0.65933	0.08333	-2m_x,-m_x,m_z	-1.20000	-0.60000	3.80000
18	0.34067	0.00733	0.08333	m_x,-m_x,m_z	0.60000	-0.60000	3.80000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-4.10000
2	0.00000	0.00000	0.50000	0,0,m_z	0.00000	0.00000	-4.10000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.66667	0,0,m_z	0.00000	0.00000	-4.10000
4	0.33333	0.66667	0.16667	0,0,m_z	0.00000	0.00000	-4.10000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.33333	0,0,m_z	0.00000	0.00000	-4.10000
6	0.66667	0.33333	0.83333	0,0,m_z	0.00000	0.00000	-4.10000

Set of atoms in the unit cell related by symmetry with the magnetic atom Fe3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.83605	0,0,m_z	0.00000	0.00000	-4.10000
2	0.00000	0.00000	0.16395	0,0,m_z	0.00000	0.00000	-4.10000
3	0.00000	0.00000	0.66395	0,0,m_z	0.00000	0.00000	-4.10000
4	0.00000	0.00000	0.33605	0,0,m_z	0.00000	0.00000	-4.10000
(1/3,2/3,2/3) + set click here to show and hide
5	0.33333	0.66667	0.50272	0,0,m_z	0.00000	0.00000	-4.10000
6	0.33333	0.66667	0.83062	0,0,m_z	0.00000	0.00000	-4.10000
7	0.33333	0.66667	0.33062	0,0,m_z	0.00000	0.00000	-4.10000
8	0.33333	0.66667	0.00272	0,0,m_z	0.00000	0.00000	-4.10000
(2/3,1/3,1/3) + set click here to show and hide
9	0.66667	0.33333	0.16938	0,0,m_z	0.00000	0.00000	-4.10000
10	0.66667	0.33333	0.49728	0,0,m_z	0.00000	0.00000	-4.10000
11	0.66667	0.33333	0.99728	0,0,m_z	0.00000	0.00000	-4.10000
12	0.66667	0.33333	0.66938	0,0,m_z	0.00000	0.00000	-4.10000

[Hide]

MAGNDATA: A Collection of magnetic structures with portable cif-type files

[NH₂(CH₃)₂]_n[Fe^IIIFe^II(HCOO)₆]_n (#0.60)

MAGNDATA: A Collection of magnetic structures with portable cif-type files

[NH2(CH3)2]n[FeIIIFeII(HCOO)6]n (#0.60)

[NH₂(CH₃)₂]_n[Fe^IIIFe^II(HCOO)₆]_n (#0.60)