data_KCdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   7.48
_cell_angle_alpha   106.4
_cell_angle_beta   106.4
_cell_angle_gamma   57.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdBr2
_chemical_formula_sum   'K1 Cd1 Br2'
_cell_volume   137.75
_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
  Cd  Cd2  1  0.99  0.0  0.54  1.0
  Br  Br0  1  0.32  0.0  0.14  1.0
  Br  Br1  1  0.65  0.0  0.94  1.0

data_KCdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.79
_cell_length_c   7.48
_cell_angle_alpha   106.4
_cell_angle_beta   90.0
_cell_angle_gamma   118.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdBr2
_chemical_formula_sum   'K1 Cd1 Br2'
_cell_volume   137.75
_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
  Cd  Cd1  1  0.0  0.01  0.46  1.0
  Br  Br2  1  0.0  0.35  0.06  1.0
  Br  Br3  1  0.0  0.68  0.86  1.0

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