# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Barium trisulfide'
_chemical_formula_sum 'Ba S3'
 
loop_
_publ_author_name
 'S. Yamaoka'
 'J. T. Lemley'
 'J. M. Jenks'
 'H. Steinfink'
_journal_name_full
;
Inorganic Chemistry
;
_journal_volume 14
_journal_year 1975
_journal_page_first 129
_journal_page_last 131
_publ_Section_title
;
 Structural chemistry of the polysulfides dibarium trisulfide and monobarium trisulfide
;

# Found in  Pearson's Handbook Vol II, pp. 1071-1072

_aflow_proto 'AB3_tP8_113_a_ce' 
_aflow_params 'a,c/a,z2,x3,z3' 
_aflow_params_values '6.871,0.606622034638,0.206,0.1797,0.476' 
_aflow_Strukturbericht 'D0_17' 
_aflow_Pearson 'tP8' 

_symmetry_space_group_name_Hall "P -4 2ab"
_symmetry_space_group_name_H-M "P -4 21 m"
_symmetry_Int_Tables_number 113

_cell_length_a    6.87100
_cell_length_b    6.87100
_cell_length_c    4.16810
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x+1/2,y+1/2,-z
4 -x,-y,z
5 y+1/2,x+1/2,z
6 y,-x,-z
7 -y,x,-z
8 -y+1/2,-x+1/2,z
 
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
Ba1 Ba   2 a 0.00000 0.00000 0.00000 1.00000
S1  S    2 c 0.00000 0.50000 0.20600 1.00000
S2  S    4 e 0.17970 0.67970 0.47600 1.00000
