data_TiNbRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.4
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbRe2
_chemical_formula_sum   'Ti1 Nb1 Re2'
_cell_volume   64.52
_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  0.57  1.0
  Nb  Nb0  1  0.4  0.2  0.93  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.4  0.2  0.34  1.0

data_TiNbRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.4
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbRe2
_chemical_formula_sum   'Ti1 Nb1 Re2'
_cell_volume   64.52
_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  0.57  1.0
  Nb  Nb1  1  0.4  0.2  0.93  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.4  0.2  0.34  1.0

Ti Nb Re Re
Ti Nb Re Re 0 3 - o o 0 3 o o o 0 2 o o + 0 1 o o o 1 2 o o + 1 3 o o + 2 3 o o o 