data_KCd2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.55
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCd2Si
_chemical_formula_sum   'K1 Cd2 Si1'
_cell_volume   104.46
_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  0.66  0.27  0.86  1.0
  Cd  Cd0  1  0.0  0.27  0.33  1.0
  Cd  Cd1  1  0.11  0.0  0.29  1.0
  Si  Si3  1  0.12  0.0  0.92  1.0

data_KCd2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.55
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCd2Si
_chemical_formula_sum   'K1 Cd2 Si1'
_cell_volume   104.46
_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  0.66  0.27  0.86  1.0
  Cd  Cd1  1  0.0  0.27  0.33  1.0
  Cd  Cd2  1  0.11  0.0  0.29  1.0
  Si  Si3  1  0.12  0.0  0.92  1.0

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