data_TlSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Hg
_chemical_formula_sum   'Tl1 Sn2 Hg1'
_cell_volume   113.03
_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  0.74  0.74  0.72  1.0
  Sn  Sn1  1  0.74  0.74  0.36  1.0
  Sn  Sn2  1  0.0  0.0  0.23  1.0
  Hg  Hg0  1  0.0  0.0  0.1  1.0

data_TlSn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSn2Hg
_chemical_formula_sum   'Tl2 Sn4 Hg2'
_cell_volume   226.07
_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  0.24  0.5  0.72  1.0
  Sn  Sn1  2  0.0  0.0  0.23  1.0
  Sn  Sn2  2  0.24  0.5  0.36  1.0
  Hg  Hg3  2  0.0  0.0  0.1  1.0

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