data_Mg2ZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.83
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrCd
_chemical_formula_sum   'Mg2 Zr1 Cd1'
_cell_volume   87.52
_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  0.25  0.41  0.44  1.0
  Mg  Mg2  1  0.73  0.41  0.49  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.99  0.0  0.96  1.0

data_Mg2ZrCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.83
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrCd
_chemical_formula_sum   'Mg2 Zr1 Cd1'
_cell_volume   87.52
_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  0.25  0.41  0.44  1.0
  Mg  Mg1  1  0.73  0.41  0.49  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.99  0.0  0.96  1.0

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