data_CuBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   4.13
_cell_angle_alpha   109.82
_cell_angle_beta   109.82
_cell_angle_gamma   36.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBSb2
_chemical_formula_sum   'Cu1 B1 Sb2'
_cell_volume   77.76
_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
  Cu  Cu1  1  0.71  0.0  0.2  1.0
  B  B0  1  0.76  0.0  0.48  1.0
  Sb  Sb2  1  0.1  0.0  0.35  1.0
  Sb  Sb3  1  0.73  0.0  0.76  1.0

data_CuBSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.13
_cell_length_c   5.8
_cell_angle_alpha   109.82
_cell_angle_beta   108.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBSb2
_chemical_formula_sum   'Cu1 B1 Sb2'
_cell_volume   77.76
_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
  Cu  Cu0  1  0.0  0.2  0.71  1.0
  B  B1  1  0.0  0.48  0.76  1.0
  Sb  Sb2  1  0.0  0.35  0.1  1.0
  Sb  Sb3  1  0.0  0.76  0.73  1.0

Cu B Sb Sb