data_TlSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   3.28
_cell_angle_alpha   104.93
_cell_angle_beta   104.93
_cell_angle_gamma   119.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Hg
_chemical_formula_sum   'Tl1 Si2 Hg1'
_cell_volume   88.33
_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  0.01  0.0  0.0  1.0
  Si  Si1  1  0.66  0.6  0.41  1.0
  Si  Si2  1  0.66  0.4  0.41  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_TlSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.17
_cell_length_c   6.02
_cell_angle_alpha   114.81
_cell_angle_beta   104.93
_cell_angle_gamma   92.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Hg
_chemical_formula_sum   'Tl1 Si2 Hg1'
_cell_volume   88.33
_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  0.0  0.01  1.0
  Si  Si1  1  0.01  0.6  0.26  1.0
  Si  Si2  1  0.8  0.4  0.06  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

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