data_CuBMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   149.42
_cell_angle_beta   149.42
_cell_angle_gamma   43.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBMo
_chemical_formula_sum   'Cu1 B1 Mo1'
_cell_volume   33.45
_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  0.0  0.0  0.41  1.0
  B  B0  1  0.0  0.0  0.3  1.0
  Mo  Mo2  1  0.0  0.0  0.08  1.0

data_CuBMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuBMo
_chemical_formula_sum   'Cu2 B2 Mo2'
_cell_volume   66.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.59  1.0
  B  B1  2  0.0  0.0  0.7  1.0
  Mo  Mo2  2  0.0  0.0  0.92  1.0

Cu B Mo
Cu B Mo 0 1 o o o 1 2 o o o 