# generated using pymatgen
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03130495
_cell_length_b   4.03130417
_cell_length_c   6.24571464
_cell_angle_alpha   108.82784770
_cell_angle_beta   108.82783918
_cell_angle_gamma   89.99999202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuS2
_chemical_formula_sum   'Ba1 Cu1 S2'
_cell_volume   90.31349752
_cell_formula_units_Z   1
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  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  S  S2  1  0.64551600  0.64551600  0.29103200  1.0
  S  S3  1  0.35448400  0.35448400  0.70896800  1.0