data_Tl2ReGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   153.75
_cell_angle_beta   153.75
_cell_angle_gamma   37.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReGe2
_chemical_formula_sum   'Tl2 Re1 Ge2'
_cell_volume   119.09
_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
  Tl  Tl3  1  0.0  0.93  0.02  1.0
  Tl  Tl4  1  0.93  0.0  0.02  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.3  1.0
  Ge  Ge1  1  0.0  0.0  0.76  1.0

data_Tl2ReGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   108.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2ReGe2
_chemical_formula_sum   'Tl4 Re2 Ge4'
_cell_volume   238.19
_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
  Tl  Tl0  4  0.05  0.04  0.09  1.0
  Re  Re1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  2  0.26  0.5  0.76  1.0
  Ge  Ge3  2  0.3  0.0  0.3  1.0

Tl Tl Re Ge Ge
Tl Tl Re Ge Ge 0 1 - + o 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 2 4 o o - 