# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'BPS4'
_chemical_formula_sum 'B P S4'

loop_
_publ_author_name
 'A. Weiss'
 'H. Sch{ä}fer'
_journal_name_full_name
;
 Zeitschrift f{\"u}r Naturforschung B
;
_journal_volume 18
_journal_year 1963
_journal_page_first 81
_journal_page_last 82
_publ_Section_title
;
 Zur Kenntnis von Bortetrathiophosphat BPS$_{4}$
;

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

_aflow_title 'BPS$_{4}$ Structure'
_aflow_proto 'ABC4_oI12_23_a_b_k'
_aflow_params 'a,b/a,c/a,x_{3},y_{3},z_{3}'
_aflow_params_values '5.2501580231,1.06666666665,1.7219047619,0.21,0.2,0.115'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oI12'

_cell_length_a    5.2501580231
_cell_length_b    5.6001685579
_cell_length_c    9.0402721007
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "I 2 2 2"
_symmetry_Int_Tables_number 23
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 x+1/2,y+1/2,z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 -x+1/2,y+1/2,-z+1/2
8 -x+1/2,-y+1/2,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
B1 B   2 a 0.00000 0.00000 0.00000 1.00000
P1 P   2 b 0.50000 0.00000 0.00000 1.00000
S1 S   8 k 0.21000 0.20000 0.11500 1.00000
