data_KCdB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.85
_cell_angle_alpha   107.4
_cell_angle_beta   107.4
_cell_angle_gamma   41.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdB2
_chemical_formula_sum   'K1 Cd1 B2'
_cell_volume   83.94
_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  0.42  0.0  0.23  1.0
  Cd  Cd2  1  0.23  0.0  0.07  1.0
  B  B0  1  0.32  0.0  0.47  1.0
  B  B1  1  0.13  0.0  0.46  1.0

data_KCdB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.41
_cell_length_c   6.85
_cell_angle_alpha   107.4
_cell_angle_beta   90.0
_cell_angle_gamma   110.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdB2
_chemical_formula_sum   'K1 Cd1 B2'
_cell_volume   83.94
_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  0.58  0.77  1.0
  Cd  Cd1  1  0.0  0.77  0.93  1.0
  B  B2  1  0.0  0.68  0.53  1.0
  B  B3  1  0.0  0.87  0.54  1.0

K Cd B B
K Cd B B 0 1 o o o 2 3 o o o 