# generated using pymatgen
data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56321100
_cell_length_b   5.66428800
_cell_length_c   7.03127400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuS2
_chemical_formula_sum   'Cu4 S8'
_cell_volume   221.56689986
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.61050600  0.11239700  0.07346900  1.0
  S  S5  1  0.11050600  0.38760300  0.92653100  1.0
  S  S6  1  0.38949400  0.61239700  0.42653100  1.0
  S  S7  1  0.88949400  0.88760300  0.57346900  1.0
  S  S8  1  0.11050600  0.11239700  0.42653100  1.0
  S  S9  1  0.61050600  0.38760300  0.57346900  1.0
  S  S10  1  0.88949400  0.61239700  0.07346900  1.0
  S  S11  1  0.38949400  0.88760300  0.92653100  1.0