data_Tl2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.29
_cell_angle_alpha   97.88
_cell_angle_beta   97.88
_cell_angle_gamma   108.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SiHg
_chemical_formula_sum   'Tl2 Si1 Hg1'
_cell_volume   103.37
_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  0.31  0.38  0.6  1.0
  Tl  Tl3  1  0.31  0.62  0.6  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.4  0.0  0.0  1.0

data_Tl2SiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   108.86
_cell_angle_beta   97.88
_cell_angle_gamma   97.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SiHg
_chemical_formula_sum   'Tl2 Si1 Hg1'
_cell_volume   103.37
_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  0.6  0.31  0.38  1.0
  Tl  Tl1  1  0.6  0.31  0.62  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  -0.0  0.4  0.0  1.0

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