data_NaBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBr2Cl
_chemical_formula_sum   'Na1 Br2 Cl1'
_cell_volume   114.23
_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
  Na  Na3  1  0.0  0.0  0.09  1.0
  Br  Br0  1  0.56  0.0  0.36  1.0
  Br  Br1  1  0.0  0.0  0.11  1.0
  Cl  Cl2  1  0.56  0.0  0.83  1.0

data_NaBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBr2Cl
_chemical_formula_sum   'Na1 Br2 Cl1'
_cell_volume   114.23
_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
  Na  Na0  1  0.0  0.0  0.09  1.0
  Br  Br1  1  0.0  0.0  0.11  1.0
  Br  Br2  1  0.56  0.0  0.36  1.0
  Cl  Cl3  1  0.56  0.0  0.83  1.0

Na Br Br Cl
Na Br Br Cl 0 2 o o o 0 1 o o o 0 1 - o o 0 3 o o - 0 3 - o - 1 2 o o o 1 2 + o o 2 3 o o - 2 3 - o - 