data_MnBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   3.46
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   107.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBrCl2
_chemical_formula_sum   'Mn1 Br1 Cl2'
_cell_volume   107.55
_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
  Mn  Mn3  1  0.95  0.0  0.42  1.0
  Br  Br0  1  0.92  0.73  0.91  1.0
  Cl  Cl1  1  0.23  0.0  0.25  1.0
  Cl  Cl2  1  0.49  0.73  0.04  1.0

data_MnBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.32
_cell_length_c   6.14
_cell_angle_alpha   107.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBrCl2
_chemical_formula_sum   'Mn1 Br1 Cl2'
_cell_volume   107.55
_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
  Mn  Mn0  1  0.0  0.05  0.58  1.0
  Br  Br1  1  0.27  0.08  0.09  1.0
  Cl  Cl2  1  0.0  0.77  0.75  1.0
  Cl  Cl3  1  0.27  0.51  0.96  1.0

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