data_TiRe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe5
_chemical_formula_sum   'Ti1 Re5'
_cell_volume   92.44
_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  Ti5  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.4  0.4  0.67  1.0
  Re  Re1  1  0.4  0.4  0.04  1.0
  Re  Re2  1  0.0  0.0  0.81  1.0
  Re  Re3  1  0.0  0.0  0.9  1.0
  Re  Re4  1  0.4  0.4  0.85  1.0

data_TiRe5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiRe5
_chemical_formula_sum   'Ti2 Re10'
_cell_volume   184.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.81  1.0
  Re  Re2  2  0.0  0.0  0.9  1.0
  Re  Re3  2  0.4  0.0  0.04  1.0
  Re  Re4  2  0.4  0.0  0.67  1.0
  Re  Re5  2  0.4  0.0  0.85  1.0

Ti Re Re Re Re Re
Ti Re Re Re Re Re 0 4 o o - 0 2 o o o 0 2 o - o 0 2 - o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 5 o o o 3 4 o o o 3 5 o o o 3 5 o - o 3 5 - o o 4 5 o o o 4 5 o - o 4 5 - o o 