data_Cu3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.61
_cell_length_b   2.61
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Mo
_chemical_formula_sum   'Cu3 Mo1'
_cell_volume   51.9
_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  0.31  0.31  0.83  1.0
  Cu  Cu1  1  0.31  0.31  0.77  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.8  1.0

data_Cu3Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu3Mo
_chemical_formula_sum   'Cu6 Mo2'
_cell_volume   103.8
_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  0.0  1.0
  Cu  Cu1  2  0.31  0.0  0.77  1.0
  Cu  Cu2  2  0.31  0.0  0.83  1.0
  Mo  Mo3  2  0.0  0.0  0.8  1.0

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