data_FeSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2Br
_chemical_formula_sum   'Fe1 Sn2 Br1'
_cell_volume   98.67
_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  0.0  0.0  0.48  1.0
  Sn  Sn2  1  0.86  0.0  0.43  1.0
  Sn  Sn3  1  0.0  0.0  0.42  1.0
  Br  Br0  1  0.86  0.0  0.19  1.0

data_FeSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2Br
_chemical_formula_sum   'Fe1 Sn2 Br1'
_cell_volume   98.67
_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  0.48  1.0
  Sn  Sn1  1  0.0  0.0  0.42  1.0
  Sn  Sn2  1  0.86  0.0  0.43  1.0
  Br  Br3  1  0.86  0.0  0.19  1.0

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