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	-x+y,y,-z+1/2,+1	{ 2₁₂₀ \| 0 0 1/2 }
3	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
4	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
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5	x+1/3,y+2/3,z,+1	{ 1 \| 1/3 2/3 0 }
6	-x+y+1/3,y+2/3,-z+1/2,+1	{ 2₁₂₀ \| 1/3 2/3 1/2 }
7	x-y+1/3,-y+2/3,-z,-1	{ 2'₁₀₀ \| 1/3 2/3 0 }
8	-x+1/3,-y+2/3,z+1/2,-1	{ 2'₀₀₁ \| 1/3 2/3 1/2 }
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9	x+2/3,y+1/3,z,+1	{ 1 \| 2/3 1/3 0 }
10	-x+y+2/3,y+1/3,-z+1/2,+1	{ 2₁₂₀ \| 2/3 1/3 1/2 }
11	x-y+2/3,-y+1/3,-z,-1	{ 2'₁₀₀ \| 2/3 1/3 0 }
12	-x+2/3,-y+1/3,z+1/2,-1	{ 2'₀₀₁ \| 2/3 1/3 1/2 }

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Magnetic atoms:

Label	Atom type	y	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.00000	6	m_x,2m_x,m_z	0.0	0.0	-1.4(2)	1.40
Ni1_2	Ni	0.33333	6	m_x,2m_x,m_z	0.7	1.4	0.7	1.40
Ni1_3	Ni	0.66667	6	m_x,2m_x,m_z	-0.7	-1.4	0.7	1.40

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Cs1_1	Cs	0.11111	0.22222	0.75000	6
Cs1_2	Cs	0.22222	0.11111	0.25000	12
Cl1_1	Cl	0.05200	0.10400	0.25000	6
Cl1_2	Cl	0.89600	0.94800	0.25000	12
Cl1_3	Cl	0.05200	0.43733	0.25000	12
Cl1_4	Cl	0.89600	0.28133	0.25000	12
Cl1_5	Cl	0.05200	0.28133	0.25000	12

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 Ni1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,2m_x,m_z	0.00000	0.00000	-1.40000
2	0.00000	0.00000	0.50000	m_x,2m_x,-m_z	0.00000	0.00000	1.40000
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3	0.33333	0.66667	0.00000	m_x,2m_x,m_z	0.00000	0.00000	-1.40000
4	0.33333	0.66667	0.50000	m_x,2m_x,-m_z	0.00000	0.00000	1.40000
(2/3,1/3,0) + set click here to show and hide
5	0.66667	0.33333	0.00000	m_x,2m_x,m_z	0.00000	0.00000	-1.40000
6	0.66667	0.33333	0.50000	m_x,2m_x,-m_z	0.00000	0.00000	1.40000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33333	0.00000	m_x,2m_x,m_z	0.70000	1.40000	0.70000
2	0.33333	0.33333	0.50000	m_x,2m_x,-m_z	0.70000	1.40000	-0.70000
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3	0.33333	0.00000	0.00000	m_x,2m_x,m_z	0.70000	1.40000	0.70000
4	0.66666	0.00000	0.50000	m_x,2m_x,-m_z	0.70000	1.40000	-0.70000
(2/3,1/3,0) + set click here to show and hide
5	0.66667	0.66666	0.00000	m_x,2m_x,m_z	0.70000	1.40000	0.70000
6	0.00000	0.66666	0.50000	m_x,2m_x,-m_z	0.70000	1.40000	-0.70000

Set of atoms in the unit cell related by symmetry with the magnetic atom Ni1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.66667	0.00000	m_x,2m_x,m_z	-0.70000	-1.40000	0.70000
2	0.66667	0.66667	0.50000	m_x,2m_x,-m_z	-0.70000	-1.40000	-0.70000
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3	0.33333	0.33334	0.00000	m_x,2m_x,m_z	-0.70000	-1.40000	0.70000
4	0.00000	0.33334	0.50000	m_x,2m_x,-m_z	-0.70000	-1.40000	-0.70000
(2/3,1/3,0) + set click here to show and hide
5	0.66667	0.00000	0.00000	m_x,2m_x,m_z	-0.70000	-1.40000	0.70000
6	0.33334	0.00000	0.50000	m_x,2m_x,-m_z	-0.70000	-1.40000	-0.70000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom Cs1_1:

Atom	x	y	z
1	0.11111	0.22222	0.75000
2	0.88889	0.77778	0.25000
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3	0.44444	0.88889	0.75000
4	0.22222	0.44445	0.25000
(2/3,1/3,0) + set click here to show and hide
5	0.77778	0.55555	0.75000
6	0.55556	0.11111	0.25000

Set of atoms in the unit cell related by symmetry with the atom Cs1_2:

Atom	x	y	z
1	0.22222	0.11111	0.25000
2	0.88889	0.11111	0.25000
3	0.11111	0.88889	0.75000
4	0.77778	0.88889	0.75000
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5	0.55555	0.77778	0.25000
6	0.22222	0.77778	0.25000
7	0.44444	0.55556	0.75000
8	0.11111	0.55556	0.75000
(2/3,1/3,0) + set click here to show and hide
9	0.88889	0.44444	0.25000
10	0.55556	0.44444	0.25000
11	0.77778	0.22222	0.75000
12	0.44445	0.22222	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_1:

Atom	x	y	z
1	0.05200	0.10400	0.25000
2	0.94800	0.89600	0.75000
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3	0.38533	0.77067	0.25000
4	0.28133	0.56267	0.75000
(2/3,1/3,0) + set click here to show and hide
5	0.71867	0.43733	0.25000
6	0.61467	0.22933	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_2:

Atom	x	y	z
1	0.89600	0.94800	0.25000
2	0.05200	0.94800	0.25000
3	0.94800	0.05200	0.75000
4	0.10400	0.05200	0.75000
(1/3,2/3,0) + set click here to show and hide
5	0.22933	0.61467	0.25000
6	0.38533	0.61467	0.25000
7	0.28133	0.71867	0.75000
8	0.43733	0.71867	0.75000
(2/3,1/3,0) + set click here to show and hide
9	0.56267	0.28133	0.25000
10	0.71867	0.28133	0.25000
11	0.61467	0.38533	0.75000
12	0.77067	0.38533	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_3:

Atom	x	y	z
1	0.05200	0.43733	0.25000
2	0.38533	0.43733	0.25000
3	0.61467	0.56267	0.75000
4	0.94800	0.56267	0.75000
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5	0.38533	0.10400	0.25000
6	0.71866	0.10400	0.25000
7	0.94800	0.22934	0.75000
8	0.28133	0.22934	0.75000
(2/3,1/3,0) + set click here to show and hide
9	0.71867	0.77066	0.25000
10	0.05200	0.77066	0.25000
11	0.28134	0.89600	0.75000
12	0.61467	0.89600	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_4:

Atom	x	y	z
1	0.89600	0.28133	0.25000
2	0.38533	0.28133	0.25000
3	0.61467	0.71867	0.75000
4	0.10400	0.71867	0.75000
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5	0.22933	0.94800	0.25000
6	0.71866	0.94800	0.25000
7	0.94800	0.38534	0.75000
8	0.43733	0.38534	0.75000
(2/3,1/3,0) + set click here to show and hide
9	0.56267	0.61466	0.25000
10	0.05200	0.61466	0.25000
11	0.28134	0.05200	0.75000
12	0.77067	0.05200	0.75000

Set of atoms in the unit cell related by symmetry with the atom Cl1_5:

Atom	x	y	z
1	0.05200	0.28133	0.25000
2	0.22933	0.28133	0.25000
3	0.77067	0.71867	0.75000
4	0.94800	0.71867	0.75000
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5	0.38533	0.94800	0.25000
6	0.56266	0.94800	0.25000
7	0.10400	0.38534	0.75000
8	0.28133	0.38534	0.75000
(2/3,1/3,0) + set click here to show and hide
9	0.71867	0.61466	0.25000
10	0.89600	0.61466	0.25000
11	0.43734	0.05200	0.75000
12	0.61467	0.05200	0.75000

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Label	Atom type	y	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1_1	Ni	0.00000	6	m_x,2m_x,m_z	0.0	0.0	-1.4(2)	1.40
Ni1_2	Ni	0.33333	6	m_x,2m_x,m_z	0.7	1.4	0.7	1.40
Ni1_3	Ni	0.66667	6	m_x,2m_x,m_z	-0.7	-1.4	0.7	1.40

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