data_LaZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.18
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Cd
_chemical_formula_sum   'La1 Zr2 Cd1'
_cell_volume   98.55
_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
  La  La1  1  0.0  0.0  0.53  1.0
  Zr  Zr2  1  0.67  0.09  0.48  1.0
  Zr  Zr3  1  0.67  0.09  0.59  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0

data_LaZr2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.18
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Cd
_chemical_formula_sum   'La1 Zr2 Cd1'
_cell_volume   98.55
_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
  La  La0  1  0.0  0.0  0.53  1.0
  Zr  Zr1  1  0.67  0.09  0.48  1.0
  Zr  Zr2  1  0.67  0.09  0.59  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

La Zr Zr Cd
La Zr Zr Cd 0 1 - o o 0 2 - o o 0 3 o o + 0 3 o o o 1 2 o o o 1 3 + o + 1 3 + o o 2 3 + o + 2 3 o o + 3 3 + o o 