data_TiFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   144.38
_cell_angle_beta   129.42
_cell_angle_gamma   63.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeRe2
_chemical_formula_sum   'Ti1 Fe1 Re2'
_cell_volume   56.89
_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  0.01  1.0
  Fe  Fe0  1  0.54  0.0  0.15  1.0
  Re  Re1  1  0.0  0.0  0.29  1.0
  Re  Re2  1  0.0  0.15  0.13  1.0

data_TiFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.31
_cell_length_c   5.04
_cell_angle_alpha   115.29
_cell_angle_beta   107.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeRe2
_chemical_formula_sum   'Ti1 Fe1 Re2'
_cell_volume   56.89
_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  0.99  0.99  0.99  1.0
  Fe  Fe1  1  0.39  0.85  0.39  1.0
  Re  Re2  1  0.71  0.71  0.71  1.0
  Re  Re3  1  0.87  0.03  0.03  1.0

Ti Fe Re Re
Ti Fe Re Re 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 + o o 2 3 o o o 