data_KTaCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   7.59
_cell_angle_alpha   93.34
_cell_angle_beta   93.34
_cell_angle_gamma   32.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaCd2
_chemical_formula_sum   'K1 Ta1 Cd2'
_cell_volume   106.47
_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  K2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.71  0.0  0.79  1.0
  Cd  Cd0  1  0.35  0.0  0.39  1.0
  Cd  Cd1  1  0.07  0.0  0.19  1.0

data_KTaCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.14
_cell_length_c   7.59
_cell_angle_alpha   93.34
_cell_angle_beta   90.0
_cell_angle_gamma   106.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaCd2
_chemical_formula_sum   'K1 Ta1 Cd2'
_cell_volume   106.47
_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
  Ta  Ta1  1  0.0  0.29  0.21  1.0
  Cd  Cd2  1  0.0  0.65  0.61  1.0
  Cd  Cd3  1  0.0  0.93  0.81  1.0

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