data_MgCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.73
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2Ni
_chemical_formula_sum   'Mg1 Cd2 Ni1'
_cell_volume   71.74
_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
  Mg  Mg2  1  0.0  0.0  0.4  1.0
  Cd  Cd0  1  0.78  0.0  0.21  1.0
  Cd  Cd1  1  0.46  0.87  0.68  1.0
  Ni  Ni3  1  0.44  0.87  0.66  1.0

data_MgCd2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.73
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   91.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2Ni
_chemical_formula_sum   'Mg1 Cd2 Ni1'
_cell_volume   71.74
_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
  Mg  Mg0  1  0.0  0.0  0.4  1.0
  Cd  Cd1  1  0.46  0.87  0.68  1.0
  Cd  Cd2  1  0.78  0.0  0.21  1.0
  Ni  Ni3  1  0.44  0.87  0.66  1.0

Mg Cd Cd Ni
Mg Cd Cd Ni 0 1 - o o 2 3 o o o 