data_Fe2SnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.19
_cell_angle_alpha   102.95
_cell_angle_beta   102.95
_cell_angle_gamma   109.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnBr
_chemical_formula_sum   'Fe2 Sn1 Br1'
_cell_volume   75.49
_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  Fe1  1  0.89  0.12  0.47  1.0
  Fe  Fe2  1  0.89  0.88  0.47  1.0
  Sn  Sn3  1  0.02  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Fe2SnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   109.23
_cell_angle_beta   102.95
_cell_angle_gamma   102.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnBr
_chemical_formula_sum   'Fe2 Sn1 Br1'
_cell_volume   75.49
_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  0.47  0.89  0.12  1.0
  Fe  Fe1  1  0.47  0.89  0.88  1.0
  Sn  Sn2  1  0.0  0.02  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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