data_TiRe2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Ge
_chemical_formula_sum   'Ti1 Re2 Ge1'
_cell_volume   61.84
_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  0.24  1.0
  Re  Re1  1  0.0  0.0  0.01  1.0
  Re  Re2  1  0.58  0.0  0.33  1.0
  Ge  Ge0  1  0.58  0.0  0.1  1.0

data_TiRe2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Ge
_chemical_formula_sum   'Ti1 Re2 Ge1'
_cell_volume   61.84
_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  0.0  0.24  1.0
  Re  Re1  1  0.0  0.0  0.01  1.0
  Re  Re2  1  0.58  0.0  0.33  1.0
  Ge  Ge3  1  0.58  0.0  0.1  1.0

Ti Re Re Ge
Ti Re Re Ge 0 3 - o o 0 2 - o o 1 3 - o o 