data_HfTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.6
_cell_angle_alpha   101.93
_cell_angle_beta   101.93
_cell_angle_gamma   34.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlHg2
_chemical_formula_sum   'Hf1 Tl1 Hg2'
_cell_volume   93.52
_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
  Hf  Hf0  1  0.49  0.0  0.33  1.0
  Tl  Tl3  1  0.62  0.0  0.69  1.0
  Hg  Hg1  1  0.04  0.0  0.03  1.0
  Hg  Hg2  1  0.75  0.0  0.16  1.0

data_HfTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.49
_cell_length_c   5.6
_cell_angle_alpha   101.93
_cell_angle_beta   90.0
_cell_angle_gamma   107.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlHg2
_chemical_formula_sum   'Hf1 Tl1 Hg2'
_cell_volume   93.52
_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
  Hf  Hf0  1  0.0  0.51  0.67  1.0
  Tl  Tl1  1  0.0  0.38  0.31  1.0
  Hg  Hg2  1  0.0  0.25  0.84  1.0
  Hg  Hg3  1  0.0  0.96  0.97  1.0

Hf Tl Hg Hg
Hf Tl Hg Hg 0 3 o o o 0 1 o o o 2 3 - o o 