data_KBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   54.86
_cell_angle_beta   54.86
_cell_angle_gamma   54.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBr2Cl
_chemical_formula_sum   'K1 Br2 Cl1'
_cell_volume   128.02
_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  0.5  1.0
  Br  Br0  1  0.0  0.0  0.9  1.0
  Br  Br1  1  0.0  0.0  0.09  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_KBr2Cl
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   9.42
_cell_length_b   5.44
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   122.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   KBr2Cl
_chemical_formula_sum   'K2 Br4 Cl2'
_cell_volume   256.04
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  1.0
  Br  Br1  4  -0.0  0.0  0.41  1.0
  Cl  Cl2  2  0.0  0.0  0.5  1.0

K Br Br Cl