data_KBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.58
_cell_angle_alpha   96.1
_cell_angle_beta   96.1
_cell_angle_gamma   52.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBrCl2
_chemical_formula_sum   'K1 Br1 Cl2'
_cell_volume   149.25
_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  0.0  1.0
  Br  Br0  1  0.45  0.0  0.27  1.0
  Cl  Cl1  1  0.81  0.0  0.27  1.0
  Cl  Cl2  1  0.09  0.0  0.26  1.0

data_KBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   5.38
_cell_length_c   6.58
_cell_angle_alpha   96.1
_cell_angle_beta   90.0
_cell_angle_gamma   116.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBrCl2
_chemical_formula_sum   'K1 Br1 Cl2'
_cell_volume   149.25
_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  0.0  0.0  1.0
  Br  Br1  1  0.0  0.55  0.73  1.0
  Cl  Cl2  1  0.0  0.19  0.73  1.0
  Cl  Cl3  1  0.0  0.91  0.74  1.0

K Br Cl Cl