data_CdNi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi2Mo
_chemical_formula_sum   'Cd1 Ni2 Mo1'
_cell_volume   56.69
_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
  Cd  Cd0  1  0.0  0.0  0.79  1.0
  Ni  Ni2  1  0.91  0.0  0.77  1.0
  Ni  Ni3  1  0.91  0.0  0.81  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_CdNi2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdNi2Mo
_chemical_formula_sum   'Cd1 Ni2 Mo1'
_cell_volume   56.72
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cd  Cd0  1  0.0  0.0  0.79  1.0
  Ni  Ni1  1  0.91  0.0  0.77  1.0
  Ni  Ni2  1  0.91  0.0  0.81  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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