# generated using pymatgen
data_BaCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56495610
_cell_length_b   4.56495610
_cell_length_c   9.36601440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuSeS
_chemical_formula_sum   'Ba2 Cu2 Se2 S2'
_cell_volume   195.17672731
_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  0.18880825  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.81119175  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.38779084  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.61220916  1.0
  Se  Se4  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.50000000  1.0
  S  S6  1  0.50000000  0.00000000  0.14562774  1.0
  S  S7  1  0.00000000  0.50000000  0.85437226  1.0