data_Cu4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4Mo3
_chemical_formula_sum   'Cu4 Mo3'
_cell_volume   104.5
_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  0.0  0.61  1.0
  Cu  Cu1  1  0.0  0.0  0.18  1.0
  Cu  Cu2  1  0.0  0.9  0.0  1.0
  Cu  Cu3  1  0.51  0.45  0.0  1.0
  Mo  Mo4  1  0.51  0.0  0.4  1.0
  Mo  Mo5  1  0.75  0.17  0.4  1.0
  Mo  Mo6  1  0.25  0.17  0.4  1.0

data_Cu4Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4Mo3
_chemical_formula_sum   'Cu4 Mo3'
_cell_volume   104.5
_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  0.0  0.9  1.0
  Cu  Cu1  1  0.0  0.51  0.45  1.0
  Cu  Cu2  1  0.18  0.0  0.0  1.0
  Cu  Cu3  1  0.61  0.0  0.0  1.0
  Mo  Mo4  1  0.4  0.25  0.17  1.0
  Mo  Mo5  1  0.4  0.51  0.0  1.0
  Mo  Mo6  1  0.4  0.75  0.17  1.0

Cu Cu Cu Cu Mo Mo Mo
Cu Cu Cu Cu Mo Mo Mo 0 6 o o o 1 2 o - o 1 3 o o o 1 3 - - o 1 6 o o o 2 3 o + o 2 3 - o o 3 6 o o o 3 5 o o o 3 4 o o o 4 5 o o o 