data_KBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   147.25
_cell_angle_beta   147.25
_cell_angle_gamma   46.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBCl2
_chemical_formula_sum   'K1 B1 Cl2'
_cell_volume   108.22
_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  0.03  0.3  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.03  0.0  0.3  1.0
  Cl  Cl2  1  0.0  0.0  0.59  1.0

data_KBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   7.19
_cell_angle_alpha   106.37
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBCl2
_chemical_formula_sum   'K1 B1 Cl2'
_cell_volume   108.22
_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  0.73  0.03  0.73  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.41  0.0  0.41  1.0
  Cl  Cl3  1  0.7  0.0  0.73  1.0

K B Cl Cl
K B Cl Cl 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 