data_Fe2SnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   4.48
_cell_angle_alpha   102.72
_cell_angle_beta   102.72
_cell_angle_gamma   30.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnBr
_chemical_formula_sum   'Fe2 Sn1 Br1'
_cell_volume   76.78
_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  0.65  0.0  0.0  1.0
  Fe  Fe2  1  0.5  0.0  0.13  1.0
  Sn  Sn3  1  0.38  0.0  0.48  1.0
  Br  Br0  1  0.34  0.0  0.92  1.0

data_Fe2SnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.48
_cell_length_c   5.89
_cell_angle_alpha   102.72
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnBr
_chemical_formula_sum   'Fe2 Sn1 Br1'
_cell_volume   76.78
_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  0.65  1.0
  Fe  Fe1  1  0.0  0.13  0.5  1.0
  Sn  Sn2  1  0.0  0.48  0.38  1.0
  Br  Br3  1  0.0  0.92  0.34  1.0

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