data_Cu2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59
_cell_length_b   2.59
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2NiMo
_chemical_formula_sum   'Cu2 Ni1 Mo1'
_cell_volume   50.39
_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  0.29  0.29  0.72  1.0
  Cu  Cu1  1  0.29  0.29  0.82  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.77  1.0

data_Cu2NiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2NiMo
_chemical_formula_sum   'Cu4 Ni2 Mo2'
_cell_volume   100.78
_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  0.29  0.0  0.72  1.0
  Cu  Cu1  2  0.29  0.0  0.82  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.77  1.0

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