data_MgNb2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Cd
_chemical_formula_sum   'Mg1 Nb2 Cd1'
_cell_volume   77.38
_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  Mg1  1  0.0  0.0  0.04  1.0
  Nb  Nb2  1  0.43  0.43  0.03  1.0
  Nb  Nb3  1  0.0  0.0  0.33  1.0
  Cd  Cd0  1  0.43  0.43  0.69  1.0

data_MgNb2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNb2Cd
_chemical_formula_sum   'Mg2 Nb4 Cd2'
_cell_volume   154.77
_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
  Mg  Mg0  2  0.0  0.0  0.04  1.0
  Nb  Nb1  2  0.0  0.0  0.33  1.0
  Nb  Nb2  2  0.43  0.0  0.03  1.0
  Cd  Cd3  2  0.43  0.0  0.69  1.0

Mg Nb Nb Cd
Mg Nb Nb Cd 0 1 - o o 0 1 o - o 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o - 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 