data_KBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBr2Cl
_chemical_formula_sum   'K1 Br2 Cl1'
_cell_volume   126.72
_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  0.79  0.0  0.0  1.0
  Br  Br0  1  0.4  0.32  0.37  1.0
  Br  Br1  1  0.4  0.68  0.37  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_KBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBr2Cl
_chemical_formula_sum   'K1 Br2 Cl1'
_cell_volume   126.72
_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  0.79  0.0  0.0  1.0
  Br  Br1  1  0.4  0.32  0.37  1.0
  Br  Br2  1  0.4  0.68  0.37  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

K Br Br Cl