data_FeSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.71
_cell_angle_alpha   107.97
_cell_angle_beta   107.97
_cell_angle_gamma   109.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSbBr2
_chemical_formula_sum   'Fe1 Sb1 Br2'
_cell_volume   97.1
_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  Fe2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.3  0.0  0.0  1.0
  Br  Br0  1  0.65  0.65  0.56  1.0
  Br  Br1  1  0.65  0.35  0.56  1.0

data_FeSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.56
_cell_length_c   5.75
_cell_angle_alpha   118.33
_cell_angle_beta   107.97
_cell_angle_gamma   91.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSbBr2
_chemical_formula_sum   'Fe1 Sb1 Br2'
_cell_volume   97.1
_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  0.0  1.0
  Sb  Sb1  1  -0.0  0.0  0.3  1.0
  Br  Br2  1  0.21  0.65  0.3  1.0
  Br  Br3  1  0.92  0.35  0.0  1.0

Fe Sb Br Br
Fe Sb Br Br 0 2 - - - 0 1 o o o 2 3 o o o 