data_KZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Cd
_chemical_formula_sum   'K1 Zr2 Cd1'
_cell_volume   112.03
_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
  K  K1  1  0.0  0.0  0.96  1.0
  Zr  Zr2  1  0.6  0.6  0.61  1.0
  Zr  Zr3  1  0.0  0.0  0.71  1.0
  Cd  Cd0  1  0.6  0.6  0.04  1.0

data_KZr2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZr2Cd
_chemical_formula_sum   'K2 Zr4 Cd2'
_cell_volume   224.07
_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
  K  K0  2  0.0  0.0  0.96  1.0
  Zr  Zr1  2  0.0  0.0  0.71  1.0
  Zr  Zr2  2  0.1  0.5  0.61  1.0
  Cd  Cd3  2  0.1  0.5  0.04  1.0

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