data_KCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCd2Se
_chemical_formula_sum   'K1 Cd2 Se1'
_cell_volume   113.43
_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
  Cd  Cd0  1  0.52  0.96  0.54  1.0
  Cd  Cd1  1  0.52  0.04  0.54  1.0
  Se  Se3  1  0.04  0.0  0.0  1.0

data_KCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   6.08
_cell_length_c   6.79
_cell_angle_alpha   116.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCd2Se
_chemical_formula_sum   'K1 Cd2 Se1'
_cell_volume   113.43
_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  0.54  0.04  0.56  1.0
  Cd  Cd2  1  0.54  0.96  0.48  1.0
  Se  Se3  1  0.0  0.0  0.04  1.0

K Cd Cd Se
K Cd Cd Se 0 3 o o o 1 2 o + o 