# generated using pymatgen
data_CuBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98476057
_cell_length_b   4.98475992
_cell_length_c   5.73009074
_cell_angle_alpha   115.78296174
_cell_angle_beta   115.78296291
_cell_angle_gamma   90.00000228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBS2
_chemical_formula_sum   'Cu2 B2 S4'
_cell_volume   112.25620366
_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
  Cu  Cu0  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.50000000  0.50000000  0.00000000  1.0
  B  B3  1  0.75000000  0.25000000  0.50000000  1.0
  S  S4  1  0.82208718  0.87500000  0.25000000  1.0
  S  S5  1  0.62500000  0.17791282  0.75000000  1.0
  S  S6  1  0.42791282  0.37500000  0.25000000  1.0
  S  S7  1  0.12500000  0.57208718  0.75000000  1.0