data_Tl2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   120.8
_cell_angle_beta   120.8
_cell_angle_gamma   88.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgGe
_chemical_formula_sum   'Tl2 Hg1 Ge1'
_cell_volume   107.75
_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  0.65  0.92  1.0
  Tl  Tl3  1  0.65  0.0  0.92  1.0
  Hg  Hg1  1  0.0  0.0  0.84  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Tl2HgGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   134.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2HgGe
_chemical_formula_sum   'Tl4 Hg2 Ge2'
_cell_volume   215.51
_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  0.41  0.32  0.73  1.0
  Hg  Hg1  2  0.16  0.0  0.16  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0

Tl Tl Hg Ge
Tl Tl Hg Ge 0 3 o + + 1 3 + o + 2 3 o o + 