data_LiMg2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   142.3
_cell_angle_beta   128.85
_cell_angle_gamma   65.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Cd
_chemical_formula_sum   'Li1 Mg2 Cd1'
_cell_volume   81.9
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.41  0.38  1.0
  Mg  Mg3  1  0.8  0.0  0.33  1.0
  Cd  Cd0  1  0.0  0.0  0.7  1.0

data_LiMg2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.82
_cell_length_c   5.59
_cell_angle_alpha   115.58
_cell_angle_beta   108.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Cd
_chemical_formula_sum   'Li1 Mg2 Cd1'
_cell_volume   81.9
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.48  0.67  0.48  1.0
  Mg  Mg2  1  0.62  0.03  0.03  1.0
  Cd  Cd3  1  0.3  0.3  0.3  1.0

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