# generated using pymatgen
data_BaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21601149
_cell_length_b   6.95195505
_cell_length_c   6.95195505
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaS3
_chemical_formula_sum   'Ba2 S6'
_cell_volume   203.75848204
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  -0.00000000  0.50000000  0.50000000  1.0
  Ba  Ba1  1  -0.00000000  -0.00000000  0.00000000  1.0
  S  S2  1  0.47518716  0.82212087  0.32212087  1.0
  S  S3  1  0.52481284  0.32212087  0.17787913  1.0
  S  S4  1  0.21150960  -0.00000000  0.50000000  1.0
  S  S5  1  0.78849040  0.50000000  0.00000000  1.0
  S  S6  1  0.47518716  0.17787913  0.67787913  1.0
  S  S7  1  0.52481284  0.67787913  0.82212087  1.0