data_KBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   34.04
_cell_angle_beta   34.04
_cell_angle_gamma   34.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBCl2
_chemical_formula_sum   'K1 B1 Cl2'
_cell_volume   101.06
_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  0.0  0.06  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.31  1.0
  Cl  Cl2  1  0.0  0.0  0.8  1.0

data_KBCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.23
_cell_length_b   4.17
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   109.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBCl2
_chemical_formula_sum   'K2 B2 Cl4'
_cell_volume   202.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.94  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.69  1.0
  Cl  Cl3  2  0.0  0.0  0.2  1.0

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