data_Cu5Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Mo
_chemical_formula_sum   'Cu5 Mo1'
_cell_volume   76.21
_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  0.92  0.84  0.0  1.0
  Cu  Cu1  1  0.92  0.58  0.84  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.92  0.42  0.84  1.0
  Cu  Cu4  1  0.92  0.16  0.0  1.0
  Mo  Mo5  1  0.92  0.0  0.84  1.0

data_Cu5Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.84
_cell_length_c   5.74
_cell_angle_alpha   109.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Mo
_chemical_formula_sum   'Cu5 Mo1'
_cell_volume   76.21
_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  0.16  0.07  1.0
  Cu  Cu1  1  -0.0  0.84  0.76  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.84  0.42  0.33  1.0
  Cu  Cu4  1  0.84  0.58  0.5  1.0
  Mo  Mo5  1  0.84  0.0  0.92  1.0

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