data_TlHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   98.87
_cell_angle_beta   98.87
_cell_angle_gamma   34.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Sb
_chemical_formula_sum   'Tl1 Hg2 Sb1'
_cell_volume   111.42
_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  0.13  0.0  0.89  1.0
  Hg  Hg0  1  0.1  0.0  0.36  1.0
  Hg  Hg1  1  0.16  0.0  0.42  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_TlHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   98.87
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Sb
_chemical_formula_sum   'Tl1 Hg2 Sb1'
_cell_volume   111.42
_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  0.0  0.89  0.13  1.0
  Hg  Hg1  1  0.0  0.36  0.1  1.0
  Hg  Hg2  1  0.0  0.42  0.16  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

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