data_KYCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYCd2
_chemical_formula_sum   'K1 Y1 Cd2'
_cell_volume   131.98
_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  0.18  1.0
  Y  Y3  1  0.59  0.0  0.67  1.0
  Cd  Cd0  1  0.0  0.0  0.5  1.0
  Cd  Cd1  1  0.59  0.0  0.76  1.0

data_KYCd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KYCd2
_chemical_formula_sum   'K1 Y1 Cd2'
_cell_volume   132.01
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.18  1.0
  Y  Y1  1  0.59  0.0  0.67  1.0
  Cd  Cd2  1  0.0  0.0  0.5  1.0
  Cd  Cd3  1  0.59  0.0  0.76  1.0

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