data_CuMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo3
_chemical_formula_sum   'Cu2 Mo6'
_cell_volume   119.82
_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  0.93  0.54  0.12  1.0
  Cu  Cu1  1  0.93  0.46  0.36  1.0
  Mo  Mo2  1  0.5  0.1  0.36  1.0
  Mo  Mo3  1  0.93  0.7  0.36  1.0
  Mo  Mo4  1  0.5  0.9  0.12  1.0
  Mo  Mo5  1  0.35  0.1  0.36  1.0
  Mo  Mo6  1  0.93  0.3  0.12  1.0
  Mo  Mo7  1  0.35  0.9  0.12  1.0

data_CuMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.48
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   114.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuMo3
_chemical_formula_sum   'Cu2 Mo6'
_cell_volume   119.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.5  0.46  1.0
  Mo  Mo1  2  0.12  0.07  0.1  1.0
  Mo  Mo2  2  0.12  0.5  0.7  1.0
  Mo  Mo3  2  0.12  0.93  0.1  1.0

Cu Cu Mo Mo Mo Mo Mo Mo