data_FeBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   134.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBrCl2
_chemical_formula_sum   'Fe1 Br1 Cl2'
_cell_volume   108.95
_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
  Fe  Fe3  1  0.0  0.0  0.52  1.0
  Br  Br0  1  0.59  0.0  0.79  1.0
  Cl  Cl1  1  0.0  0.0  0.06  1.0
  Cl  Cl2  1  0.59  0.0  0.09  1.0

data_FeBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.14
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBrCl2
_chemical_formula_sum   'Fe1 Br1 Cl2'
_cell_volume   108.95
_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
  Fe  Fe0  1  0.0  0.0  0.52  1.0
  Br  Br1  1  0.0  0.59  0.79  1.0
  Cl  Cl2  1  0.0  0.0  0.06  1.0
  Cl  Cl3  1  0.0  0.59  0.09  1.0

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