data_TiReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   7.12
_cell_angle_alpha   156.56
_cell_angle_beta   156.56
_cell_angle_gamma   33.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReCl
_chemical_formula_sum   'Ti1 Re1 Cl1'
_cell_volume   57.09
_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  Ti2  1  0.0  0.0  0.09  1.0
  Re  Re1  1  0.0  0.0  0.99  1.0
  Cl  Cl0  1  0.0  0.0  0.57  1.0

data_TiReCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiReCl
_chemical_formula_sum   'Ti2 Re2 Cl2'
_cell_volume   114.19
_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  0.91  1.0
  Re  Re1  2  0.0  0.0  0.01  1.0
  Cl  Cl2  2  0.0  0.0  0.43  1.0

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