data_TiRe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   122.48
_cell_angle_beta   122.48
_cell_angle_gamma   85.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Cl
_chemical_formula_sum   'Ti1 Re2 Cl1'
_cell_volume   62.73
_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  0.18  0.66  1.0
  Re  Re1  1  0.18  0.0  0.66  1.0
  Re  Re2  1  0.0  0.0  0.31  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   4.35
_cell_length_b   4.35
_cell_length_c   4.52
_cell_angle_alpha   118.76
_cell_angle_beta   118.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Cl
_chemical_formula_sum   'Ti1 Re2 Cl1'
_cell_volume   62.73
_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  0.52  0.18  0.52  1.0
  Re  Re1  1  0.34  0.0  0.52  1.0
  Re  Re2  1  0.69  0.0  0.69  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Re Re Cl