data_TiRe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   149.1
_cell_angle_beta   132.22
_cell_angle_gamma   57.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Cl
_chemical_formula_sum   'Ti1 Re2 Cl1'
_cell_volume   60.51
_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  0.75  1.0
  Re  Re1  1  0.0  0.2  0.59  1.0
  Re  Re2  1  0.45  0.0  0.16  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiRe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.4
_cell_length_c   5.43
_cell_angle_alpha   113.89
_cell_angle_beta   105.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Cl
_chemical_formula_sum   'Ti1 Re2 Cl1'
_cell_volume   60.51
_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  0.25  0.25  0.25  1.0
  Re  Re1  1  0.28  0.84  0.28  1.0
  Re  Re2  1  0.41  0.61  0.61  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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