data_Cu2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   150.19
_cell_angle_beta   131.95
_cell_angle_gamma   57.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BMo
_chemical_formula_sum   'Cu2 B1 Mo1'
_cell_volume   45.55
_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  0.28  0.0  0.81  1.0
  Cu  Cu2  1  0.0  0.03  0.56  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.37  1.0

data_Cu2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.06
_cell_length_c   4.99
_cell_angle_alpha   114.03
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BMo
_chemical_formula_sum   'Cu2 B1 Mo1'
_cell_volume   45.55
_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  0.81  0.53  1.0
  Cu  Cu1  1  0.97  0.53  0.53  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.37  0.37  1.0

Cu Cu B Mo
Cu Cu B Mo 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o + 2 3 o o o 