data_KCa2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   149.1
_cell_angle_beta   128.56
_cell_angle_gamma   61.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cd
_chemical_formula_sum   'K1 Ca2 Cd1'
_cell_volume   163.7
_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  K3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.23  0.61  1.0
  Ca  Ca1  1  0.98  0.0  0.79  1.0
  Cd  Cd2  1  0.0  0.0  0.4  1.0

data_KCa2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   6.46
_cell_length_c   7.44
_cell_angle_alpha   115.72
_cell_angle_beta   105.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Cd
_chemical_formula_sum   'K1 Ca2 Cd1'
_cell_volume   163.7
_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  K0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.19  0.21  0.19  1.0
  Ca  Ca2  1  0.39  0.61  0.61  1.0
  Cd  Cd3  1  0.6  0.6  0.6  1.0

K Ca Ca Cd
K Ca Ca Cd 0 2 - o - 1 3 o o o 