data_Tl2ReGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.87
_cell_length_b   10.87
_cell_length_c   10.87
_cell_angle_alpha   16.16
_cell_angle_beta   16.16
_cell_angle_gamma   16.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReGe
_chemical_formula_sum   'Tl2 Re1 Ge1'
_cell_volume   86.7
_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  Tl2  1  0.0  0.0  0.33  1.0
  Tl  Tl3  1  0.0  0.0  0.84  1.0
  Re  Re1  1  0.0  0.0  0.09  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Tl2ReGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.06
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   99.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2ReGe
_chemical_formula_sum   'Tl4 Re2 Ge2'
_cell_volume   173.41
_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  2  0.0  0.0  0.16  1.0
  Tl  Tl1  2  0.0  0.0  0.67  1.0
  Re  Re2  2  0.0  0.0  0.91  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

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