# generated using pymatgen
data_BaTaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94578854
_cell_length_b   6.94578884
_cell_length_c   5.70673887
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaS3
_chemical_formula_sum   'Ba2 Ta2 S6'
_cell_volume   238.43049139
_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  0.33333300  0.66666700  0.75000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.25000000  1.0
  Ta  Ta2  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.66175770  0.83087885  0.25000000  1.0
  S  S5  1  0.83087885  0.66175770  0.75000000  1.0
  S  S6  1  0.16912115  0.33824230  0.25000000  1.0
  S  S7  1  0.83087885  0.16912115  0.75000000  1.0
  S  S8  1  0.33824230  0.16912115  0.75000000  1.0
  S  S9  1  0.16912115  0.83087885  0.25000000  1.0