# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'Ba S3'

loop_
_publ_author_name
 'W. S. Miller'
 'A. J. King'
_journal_name_full
;
Zeitschrift f\"{u}r Kristallographie - Crystalline Materials
;
_journal_volume 94
_journal_year 1936
_journal_page_first 439
_journal_page_last 446
_publ_Section_title
;
 The Structure of Polysuflides: 1 Barium Trisulfide
;

# Found in  Pearson's Handbook II, p. 1701

_aflow_proto 'AB3_oP16_18_ab_3c'
_aflow_params 'a,b/a,c/a,z1,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5'
_aflow_params_values '8.32,1.15865384615,0.579326923077,0.0,0.0,0.25,0.25,0.0,0.25,0.5,0.5,0.124,0.309,0.382'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP16'

_symmetry_space_group_name_Hall "P 2 2ab"
_symmetry_space_group_name_H-M "P 21 21 2"
_symmetry_Int_Tables_number 18

_cell_length_a    8.32000
_cell_length_b    9.64000
_cell_length_c    4.82000
_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

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
Ba2 Ba   2 b 0.00000 0.50000 0.00000 1.00000
S1  S    4 c 0.25000 0.25000 0.00000 1.00000
S2  S    4 c 0.25000 0.50000 0.50000 1.00000
S3  S    4 c 0.12400 0.30900 0.38200 1.00000
