data_Cu4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   100.79
_cell_angle_beta   100.79
_cell_angle_gamma   128.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4Mo
_chemical_formula_sum   'Cu4 Mo1'
_cell_volume   64.2
_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  0.15  0.41  0.0  1.0
  Cu  Cu1  1  0.54  0.73  0.95  1.0
  Cu  Cu2  1  0.73  0.46  0.95  1.0
  Cu  Cu3  1  0.33  0.15  0.0  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_Cu4Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   79.21
_cell_angle_beta   64.36
_cell_angle_gamma   64.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4Mo
_chemical_formula_sum   'Cu4 Mo1'
_cell_volume   64.2
_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  0.15  0.19  0.0  1.0
  Cu  Cu1  1  0.41  0.74  0.0  1.0
  Cu  Cu2  1  0.46  0.26  0.05  1.0
  Cu  Cu3  1  0.73  0.81  0.05  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

Cu Cu Cu Cu Mo