data_TiReSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.22
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReSb2
_chemical_formula_sum   'Ti1 Re1 Sb2'
_cell_volume   78.57
_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
  Re  Re0  1  0.17  0.0  0.87  1.0
  Sb  Sb1  1  0.32  0.11  0.28  1.0
  Sb  Sb2  1  0.03  0.11  0.46  1.0

data_TiReSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.22
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReSb2
_chemical_formula_sum   'Ti1 Re1 Sb2'
_cell_volume   78.57
_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
  Re  Re1  1  0.17  0.0  0.87  1.0
  Sb  Sb2  1  0.03  0.11  0.46  1.0
  Sb  Sb3  1  0.32  0.11  0.28  1.0

Ti Re Sb Sb
Ti Re Sb Sb 0 1 o o - 2 3 o o o 