data_TlAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.42
_cell_angle_alpha   100.58
_cell_angle_beta   100.58
_cell_angle_gamma   37.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAg2Hg
_chemical_formula_sum   'Tl1 Ag2 Hg1'
_cell_volume   88.58
_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  0.45  0.0  0.66  1.0
  Ag  Ag0  1  0.18  0.0  0.27  1.0
  Ag  Ag1  1  0.72  0.0  0.04  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0

data_TlAg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.25
_cell_length_c   5.42
_cell_angle_alpha   100.58
_cell_angle_beta   90.0
_cell_angle_gamma   108.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAg2Hg
_chemical_formula_sum   'Tl1 Ag2 Hg1'
_cell_volume   88.58
_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  0.55  0.34  1.0
  Ag  Ag1  1  0.0  0.28  0.96  1.0
  Ag  Ag2  1  0.0  0.82  0.73  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

Tl Ag Ag Hg