data_TiRe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.7
_cell_angle_alpha   105.74
_cell_angle_beta   105.74
_cell_angle_gamma   36.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Te
_chemical_formula_sum   'Ti1 Re2 Te1'
_cell_volume   68.36
_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  0.42  0.0  0.24  1.0
  Re  Re0  1  0.06  0.0  0.28  1.0
  Re  Re1  1  0.81  0.0  0.84  1.0
  Te  Te2  1  0.99  0.0  0.4  1.0

data_TiRe2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.7
_cell_length_c   5.02
_cell_angle_alpha   105.74
_cell_angle_beta   108.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Te
_chemical_formula_sum   'Ti1 Re2 Te1'
_cell_volume   68.36
_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  0.24  0.42  1.0
  Re  Re1  1  0.0  0.28  0.06  1.0
  Re  Re2  1  0.0  0.84  0.81  1.0
  Te  Te3  1  0.0  0.4  0.99  1.0

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