# generated using pymatgen
data_CuBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11224893
_cell_length_b   6.11224893
_cell_length_c   6.11224893
_cell_angle_alpha   128.76131311
_cell_angle_beta   128.76131311
_cell_angle_gamma   75.39493534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBSe2
_chemical_formula_sum   'Cu2 B2 Se4'
_cell_volume   135.12284595
_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  -0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  B  B2  1  0.50000000  0.50000000  0.00000000  1.0
  B  B3  1  0.25000000  0.75000000  0.50000000  1.0
  Se  Se4  1  0.87500000  0.82880431  0.45380431  1.0
  Se  Se5  1  0.37500000  0.42119569  0.54619569  1.0
  Se  Se6  1  0.17119569  0.62500000  0.04619569  1.0
  Se  Se7  1  0.57880431  0.12500000  0.95380431  1.0