# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'beta-V3S'
_chemical_formula_sum 'S V3'

loop_
_publ_author_name
 'B. Pedersen'
 'F. Gr{ο}nvold'
_journal_name_full_name
;
 Acta Cristallographica
;
_journal_volume 12
_journal_year 1959
_journal_page_first 1022
_journal_page_last 1027
_publ_Section_title
;
 The crystal structures of $α$-V$_{3}$S and $β$-V$_{3}$S
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title '$\beta$-V$_{3}$S Structure'
_aflow_proto 'AB3_tP32_133_h_i2j'
_aflow_params 'a,c/a,x_{1},x_{2},x_{3},x_{4}'
_aflow_params_values '9.3810096033,0.497068542799,-0.0329,0.8986,0.658,0.0472'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP32'

_cell_length_a    9.3810096033
_cell_length_b    9.3810096033
_cell_length_c    4.6630047735
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 42/n 2/b 2/c (origin choice 2)"
_symmetry_Int_Tables_number 133
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z
3 -x+1/2,y,-z
4 -x+1/2,-y+1/2,z
5 -y+1/2,-x+1/2,-z+1/2
6 -y+1/2,x,z+1/2
7 y,-x+1/2,z+1/2
8 y,x,-z+1/2
9 -x,-y,-z
10 -x,y+1/2,z
11 x+1/2,-y,z
12 x+1/2,y+1/2,-z
13 y+1/2,x+1/2,z+1/2
14 y+1/2,-x,-z+1/2
15 -y,x+1/2,-z+1/2
16 -y,-x,z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1 S   8 h -0.03290 0.25000 0.00000 1.00000
V1 V   8 i 0.89860  0.25000 0.50000 1.00000
V2 V   8 j 0.65800  0.65800 0.25000 1.00000
V3 V   8 j 0.04720  0.04720 0.25000 1.00000
