data_TiFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.2
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Br
_chemical_formula_sum   'Ti1 Fe2 Br1'
_cell_volume   59.63
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.54  0.0  0.3  1.0
  Fe  Fe2  1  0.0  0.1  0.3  1.0
  Br  Br0  1  0.54  0.1  0.0  1.0

data_TiFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.2
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Br
_chemical_formula_sum   'Ti1 Fe2 Br1'
_cell_volume   59.63
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.1  0.3  1.0
  Fe  Fe2  1  0.54  0.0  0.3  1.0
  Br  Br3  1  0.54  0.1  0.0  1.0

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