data_Tl2HgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgSb
_chemical_formula_sum   'Tl2 Hg1 Sb1'
_cell_volume   117.1
_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  0.73  0.45  0.73  1.0
  Tl  Tl3  1  0.73  0.55  0.73  1.0
  Hg  Hg0  1  0.47  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0

data_Tl2HgSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   109.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgSb
_chemical_formula_sum   'Tl2 Hg1 Sb1'
_cell_volume   117.1
_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  Tl0  1  0.73  0.73  0.45  1.0
  Tl  Tl1  1  0.73  0.73  0.55  1.0
  Hg  Hg2  1  0.0  0.47  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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