data_LiZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   147.8
_cell_angle_beta   134.15
_cell_angle_gamma   57.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cd
_chemical_formula_sum   'Li1 Zr2 Cd1'
_cell_volume   83.23
_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
  Zr  Zr2  1  0.0  0.35  0.68  1.0
  Zr  Zr3  1  0.67  0.0  0.62  1.0
  Cd  Cd0  1  0.0  0.0  0.3  1.0

data_LiZr2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.7
_cell_length_c   6.03
_cell_angle_alpha   112.93
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Cd
_chemical_formula_sum   'Li1 Zr2 Cd1'
_cell_volume   83.23
_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
  Zr  Zr1  1  0.0  0.62  0.94  1.0
  Zr  Zr2  1  0.65  0.33  0.33  1.0
  Cd  Cd3  1  0.0  0.3  0.3  1.0

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