B-IncStrDB

Modular crystals as modulated structures: the case of the lillianite homologous series

Authors:

Elcoro, Luis; Perez-Mato, J.M.; Friese, Karen; Petricek, Vaclav; Balic-Zunic, Tonci; Olsen, Lars Arnskov

Journal:

Acta Crystallographica Section B 64 684-701 (2008)

DOI:

https://doi.org/10.1107/S0108768108031492

B-IncStrDB ID: Rf4v0EQuMXe Entry date: 2021-10-26 Last revision: 2022-02-15

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3D

Chemical data

Structural Formula Sum: Pb1 S1 [ Help ]

Formula weight: 239.2 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): B b m m [ Help ]

Space group name (Hall): -B -2xb;-2yb;-2z [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z
3	-x,y+1/2,-z
4	x,-y+1/2,-z
5	-x,-y,-z
6	x,y,-z
7	x,-y+1/2,z
8	-x,y+1/2,z
9	x+1/2,y,z+1/2
10	-x+1/2,-y,z+1/2
11	-x+1/2,y+1/2,-z+1/2
12	x+1/2,-y+1/2,-z+1/2
13	-x+1/2,-y,-z+1/2
14	x+1/2,y,-z+1/2
15	x+1/2,-y+1/2,z+1/2
16	-x+1/2,y+1/2,z+1/2

a: 13.535 Å [ Help ]

b: 20.6327 Å [ Help ]

c: 4.104 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1146.098 Å³ [ Help ]

Z: 176 [ Help ]

μ: 651.605 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 1004 [ Help ]

Nb. of observed reflections: 619 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

S(all): 1.78 [ Help ]

S(obs): 2.22 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0000 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
S1-1	S	0	0	0.5	Uani	0.040(4)	4	1	d	.	.	.
S1-2	S	0.7366(6)	0.0962(5)	0.5	Uani	0.045(3)	8	1	d	.	.	.
S1-3	S	0.4554(5)	0.1649(3)	0.5	Uani	0.037(2)	8	1	d	.	.	.
S1-4	S	0.1837(7)	0.25	0.5	Uani	0.035(3)	4	1	d	.	.	.
Pb1-1	Pb	0.86274(8)	0.04928(6)	0	Uani	0.0329(3)	8	1	d	.	.	.
Pb1-2	Pb	0.59048(8)	0.13368(5)	0	Uani	0.0335(3)	8	1	d	.	.	.
Pb1-3	Pb	0.32674(14)	0.25	0	Uani	0.0564(7)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12
S1-1	S	0.046(6)	0.027(5)	0.048(7)	0.002(4)
S1-2	S	0.041(4)	0.055(5)	0.040(4)	0.013(3)
S1-3	S	0.036(4)	0.027(4)	0.047(5)	0.002(3)
S1-4	S	0.034(5)	0.032(5)	0.038(6)	0
Pb1-1	Pb	0.0313(5)	0.0341(6)	0.0332(5)	0.0004(4)
Pb1-2	Pb	0.0360(5)	0.0299(5)	0.0344(6)	0.0006(4)
Pb1-3	Pb	0.0457(11)	0.0804(16)	0.0431(11)	0

misfit

Chemical data

Structural Formula Sum: S Pb [ Help ]

Formula weight: 239.2 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Bbmm(0β0)s00 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3,-x4
3	-x1,x2+1/2,-x3,x4+1/2
4	x1,-x2+1/2,-x3,-x4+1/2
5	-x1,-x2,-x3,-x4
6	x1,x2,-x3,x4
7	x1,-x2+1/2,x3,-x4+1/2
8	-x1,x2+1/2,x3,x4+1/2
9	x1+1/2,x2,x3+1/2,x4
10	-x1+1/2,-x2,x3+1/2,-x4
11	-x1+1/2,x2+1/2,-x3+1/2,x4+1/2
12	x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
13	-x1+1/2,-x2,-x3+1/2,-x4
14	x1+1/2,x2,-x3+1/2,x4
15	x1+1/2,-x2+1/2,x3+1/2,-x4+1/2
16	-x1+1/2,x2+1/2,x3+1/2,x4+1/2

a: 13.535 Å [ Help ]

b: 1.8757 Å [ Help ]

c: 4.104 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 104.1907 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.00000	0.09091	0.00000

Number of subsystems: 3 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1st subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	0.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2nd subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	1.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 3 [ Help ]

Subsystem description: 3rd subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	-1.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Z: 16 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 651.605 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 1004 [ Help ]

Nb. of observed reflections: 619 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0484 [ Help ]

wR(obs): 0.0506 [ Help ]

R(all): 0.0726 [ Help ]

wR(all): 0.0525 [ Help ]

S(all): 1.69 [ Help ]

S(obs): 2.08 [ Help ]

Nb. of reflections: 1004 [ Help ]

Nb. of parameters: 26 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0047 [ Help ]

Δ/σ(mean): 0.0008 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 59(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	Subsystem	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
S1	S	2	0.5	0.5	0	Uani	0.0405(12)	4	1	d	.	.	.
Pb1	Pb	3	0	0	0	Uani	0.0394(2)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
S1	S	0.0385(18)	0.038(2)	0.045(2)	0	0	0
Pb1	Pb	0.0376(3)	0.0434(4)	0.0372(4)	0	0	0

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_y	q_z
1	0.00000	0.09091	0.00000
2	0.00000	0.18182	0.00000
3	0.00000	0.27273	0.00000
4	0.00000	0.36364	0.00000
5	0.00000	0.45455	0.00000

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
S1x1	S1	x	1
S1y1	S1	y	1
S1z1	S1	z	1
S1x2	S1	x	2
S1y2	S1	y	2
S1z2	S1	z	2
S1x3	S1	x	3
S1y3	S1	y	3
S1z3	S1	z	3
S1x4	S1	x	4
S1y4	S1	y	4
S1z4	S1	z	4
S1x5	S1	x	5
S1y5	S1	y	5
S1z5	S1	z	5
Pb1x1	Pb1	x	1
Pb1y1	Pb1	y	1
Pb1z1	Pb1	z	1
Pb1x2	Pb1	x	2
Pb1y2	Pb1	y	2
Pb1z2	Pb1	z	2
Pb1x3	Pb1	x	3
Pb1y3	Pb1	y	3
Pb1z3	Pb1	z	3
Pb1x4	Pb1	x	4
Pb1y4	Pb1	y	4
Pb1z4	Pb1	z	4
Pb1x5	Pb1	x	5
Pb1y5	Pb1	y	5
Pb1z5	Pb1	z	5

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
S1x1	0	-0.0525(4)
S1y1	0	0
S1z1	0	0
S1x2	0	0
S1y2	0	0.080(4)
S1z2	0	0
S1x3	0	0.0132(4)
S1y3	0	0
S1z3	0	0
S1x4	0	0
S1y4	0	0.102(3)
S1z4	0	0
S1x5	0	-0.0007(4)
S1y5	0	0
S1z5	0	0
Pb1x1	0	-0.04462(7)
Pb1y1	0	0
Pb1z1	0	0
Pb1x2	0	0
Pb1y2	0	-0.1273(5)
Pb1z2	0	0
Pb1x3	0	0.00285(8)
Pb1y3	0	0
Pb1z3	0	0
Pb1x4	0	0
Pb1y4	0	0.0711(5)
Pb1z4	0	0
Pb1x5	0	-0.00075(5)
Pb1y5	0	0
Pb1z5	0	0

Displacive sawtooth coefficients: (Show/hide table) [ Help ]

Atom site label	Ax	Ay	Az	Center (x0)	Width
S1	-0.75	0	0	0	0.5
Pb1	-0.625	0	0	0	0.5

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Pb1U111	Pb1	U11	1
Pb1U221	Pb1	U22	1
Pb1U331	Pb1	U33	1
Pb1U121	Pb1	U12	1
Pb1U131	Pb1	U13	1
Pb1U231	Pb1	U23	1
Pb1U112	Pb1	U11	2
Pb1U222	Pb1	U22	2
Pb1U332	Pb1	U33	2
Pb1U122	Pb1	U12	2
Pb1U132	Pb1	U13	2
Pb1U232	Pb1	U23	2
Pb1U113	Pb1	U11	3
Pb1U223	Pb1	U22	3
Pb1U333	Pb1	U33	3
Pb1U123	Pb1	U12	3
Pb1U133	Pb1	U13	3
Pb1U233	Pb1	U23	3
Pb1U114	Pb1	U11	4
Pb1U224	Pb1	U22	4
Pb1U334	Pb1	U33	4
Pb1U124	Pb1	U12	4
Pb1U134	Pb1	U13	4
Pb1U234	Pb1	U23	4

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Pb1U111	0	0
Pb1U221	0	0
Pb1U331	0	0
Pb1U121	0.0006(3)	0
Pb1U131	0	0
Pb1U231	0	0
Pb1U112	-0.0070(6)	0
Pb1U222	-0.0177(7)	0
Pb1U332	-0.0043(6)	0
Pb1U122	0	0
Pb1U132	0	0
Pb1U232	0	0
Pb1U113	0	0
Pb1U223	0	0
Pb1U333	0	0
Pb1U123	-0.0004(3)	0
Pb1U133	0	0
Pb1U233	0	0
Pb1U114	0.0029(5)	0
Pb1U224	0.0214(7)	0
Pb1U334	0.0031(6)	0
Pb1U124	0	0
Pb1U134	0	0
Pb1U234	0	0

modular_2n_3

Chemical data

Structural Formula Sum: Pb1 S1 [ Help ]

Formula weight: 239.2 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Bbmm(0β0)s00 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3,-x4
3	-x1,x2+1/2,-x3,x4+1/2
4	x1,-x2+1/2,-x3,-x4+1/2
5	-x1,-x2,-x3,-x4
6	x1,x2,-x3,x4
7	x1,-x2+1/2,x3,-x4+1/2
8	-x1,x2+1/2,x3,x4+1/2
9	x1+1/2,x2,x3+1/2,x4
10	-x1+1/2,-x2,x3+1/2,-x4
11	-x1+1/2,x2+1/2,-x3+1/2,x4+1/2
12	x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
13	-x1+1/2,-x2,-x3+1/2,-x4
14	x1+1/2,x2,-x3+1/2,x4
15	x1+1/2,-x2+1/2,x3+1/2,-x4+1/2
16	-x1+1/2,x2+1/2,x3+1/2,x4+1/2

a: 13.535 Å [ Help ]

b: 1.8757 Å [ Help ]

c: 4.104 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 104.1907 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.00000	0.09091	0.00000

Number of subsystems: 3 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1st subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	0.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2nd subsystem [ Help ]

W matrix:

3.0	-1.0	0.0	9.0
1.0	0.0	0.0	3.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 3 [ Help ]

Subsystem description: 3rd subsystem [ Help ]

W matrix:

3.0	1.0	0.0	-9.0
1.0	0.0	0.0	-3.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	-1.0

Z: 16 [ Help ]

μ: 651.605 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 1004 [ Help ]

Nb. of observed reflections: 619 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0497 [ Help ]

wR(obs): 0.0515 [ Help ]

R(all): 0.0751 [ Help ]

wR(all): 0.0534 [ Help ]

S(all): 1.71 [ Help ]

S(obs): 2.12 [ Help ]

Nb. of reflections: 1004 [ Help ]

Nb. of parameters: 26 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0212 [ Help ]

Δ/σ(mean): 0.0036 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 240(22) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	Subsystem	x	y	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
S0	S	1	0.6835(7)	0.25	Uani	0.036(3)	4	0.0909	d	.	.	.
Pb0	Pb	1	0.32670(14)	0.25	Uani	0.0580(7)	4	0.0909	d	.	.	.
Pb1	Pb	2	0	0	Uani	0.0347(2)	4	0.3333	d	.	.	.
S1	S	2	0	0.5	Uani	0.0417(13)	4	0.4167	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12
S0	S	0.033(5)	0.034(5)	0.041(5)	0
Pb0	Pb	0.0471(10)	0.0822(15)	0.0447(10)	0
Pb1	Pb	0.0345(4)	0.0343(4)	0.0353(4)	0.0029(3)
S1	S	0.036(2)	0.044(3)	0.045(2)	0.0065(19)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_y	q_z
1	0.00000	0.09091	0.00000
2	0.00000	0.18182	0.00000

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
S0	0.25	0.0909
Pb0	0.25	0.0909
Pb1	0	0.3333
S1	0	0.4167

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Pb1x1	Pb1	x	1
Pb1y1	Pb1	y	1
Pb1z1	Pb1	z	1
Pb1x2	Pb1	x	2
Pb1y2	Pb1	y	2
Pb1z2	Pb1	z	2
S1x1	S1	x	1
S1y1	S1	y	1
S1z1	S1	z	1
S1x2	S1	x	2
S1y2	S1	y	2
S1z2	S1	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Pb1x1	0	0.095(2)
Pb1y1	0	-0.1156(15)
Pb1z1	0	0
Pb1x2	0	-0.0686(15)
Pb1y2	0	0.0799(11)
Pb1z2	0	0
S1x1	0	0.047(5)
S1y1	0	-0.152(4)
S1z1	0	0
S1x2	0	-0.010(4)
S1y2	0	0.118(3)
S1z2	0	0

modular_2n_4

Chemical data

Structural Formula Sum: Pb S [ Help ]

Formula weight: 239.2 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Bmmm(0β0)s00 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3,-x4
3	-x1,x2,-x3,x4+1/2
4	x1,-x2,-x3,-x4+1/2
5	-x1,-x2,-x3,-x4
6	x1,x2,-x3,x4
7	x1,-x2,x3,-x4+1/2
8	-x1,x2,x3,x4+1/2
9	x1+1/2,x2,x3+1/2,x4
10	-x1+1/2,-x2,x3+1/2,-x4
11	-x1+1/2,x2,-x3+1/2,x4+1/2
12	x1+1/2,-x2,-x3+1/2,-x4+1/2
13	-x1+1/2,-x2,-x3+1/2,-x4
14	x1+1/2,x2,-x3+1/2,x4
15	x1+1/2,-x2,x3+1/2,-x4+1/2
16	-x1+1/2,x2,x3+1/2,x4+1/2

a: 13.535 Å [ Help ]

b: 1.7042 Å [ Help ]

c: 4.104 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 94.66429 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.00000	0.08333	0.00000

Number of subsystems: 3 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1st subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	0.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2nd subsystem [ Help ]

W matrix:

3.0	-1.0	0.0	10.0
1.0	0.0	0.0	3.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 3 [ Help ]

Subsystem description: 3rd subsystem [ Help ]

W matrix:

3.0	1.0	0.0	-10.0
1.0	0.0	0.0	-3.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	-1.0

Z: 16 [ Help ]

μ: 717.179 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 1004 [ Help ]

Nb. of observed reflections: 617 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

S(all): 1.71 [ Help ]

S(obs): 2.12 [ Help ]

Nb. of reflections: 1004 [ Help ]

Nb. of parameters: 26 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0000 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 239(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	Subsystem	x	y	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Pb0	Pb	1	0.32669(14)	0.5	Uani	0.0575(7)	4	0.0833	d	.	.	.
S0	S	1	0.6835(7)	0.5	Uani	0.035(3)	4	0.0833	d	.	.	.
Pb	Pb	2	0	0	Uani	0.0345(2)	4	0.3333	d	.	.	.
S	S	2	0	0.5	Uani	0.0415(13)	4	0.4167	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12
Pb0	Pb	0.0472(10)	0.0805(15)	0.0448(11)	0
S0	S	0.032(5)	0.033(5)	0.041(5)	0
Pb	Pb	0.0344(4)	0.0337(4)	0.0354(4)	0.0029(3)
S	S	0.036(2)	0.043(3)	0.045(2)	0.0066(19)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_y	q_z
1	0.00000	0.08333	0.00000
2	0.00000	0.16667	0.00000

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Pb0	0.25	0.0833
S0	0.25	0.0833
Pb	0	0.3333
S	0	0.4167

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Pbx1	Pb	x	1
Pby1	Pb	y	1
Pbz1	Pb	z	1
Pbx2	Pb	x	2
Pby2	Pb	y	2
Pbz2	Pb	z	2
Sx1	S	x	1
Sy1	S	y	1
Sz1	S	z	1
Sx2	S	x	2
Sy2	S	y	2
Sz2	S	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Pbx1	0	0.096(2)
Pby1	0	-0.1156(15)
Pbz1	0	0
Pbx2	0	-0.0686(15)
Pby2	0	0.0799(11)
Pbz2	0	0
Sx1	0	0.047(5)
Sy1	0	-0.152(4)
Sz1	0	0
Sx2	0	-0.010(4)
Sy2	0	0.118(3)
Sz2	0	0