data_CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   6.66
_cell_angle_alpha   104.28
_cell_angle_beta   104.28
_cell_angle_gamma   28.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo
_chemical_formula_sum   'Cu3 Mo3'
_cell_volume   85.36
_cell_formula_units_Z   3
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  0.51  0.0  0.4  1.0
  Cu  Cu1  1  0.28  0.0  0.31  1.0
  Cu  Cu2  1  0.66  0.0  0.76  1.0
  Mo  Mo3  1  0.41  0.0  0.11  1.0
  Mo  Mo4  1  0.48  0.0  0.94  1.0
  Mo  Mo5  1  0.8  0.0  0.15  1.0

data_CuMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   5.31
_cell_length_c   6.66
_cell_angle_alpha   104.28
_cell_angle_beta   90.0
_cell_angle_gamma   104.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo
_chemical_formula_sum   'Cu3 Mo3'
_cell_volume   85.36
_cell_formula_units_Z   3
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  0.34  0.24  1.0
  Cu  Cu1  1  0.0  0.49  0.6  1.0
  Cu  Cu2  1  0.0  0.72  0.69  1.0
  Mo  Mo3  1  0.0  0.2  0.85  1.0
  Mo  Mo4  1  0.0  0.52  0.06  1.0
  Mo  Mo5  1  0.0  0.59  0.89  1.0

Cu Cu Cu Mo Mo Mo