data_TlIn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.82
_cell_angle_alpha   99.51
_cell_angle_beta   99.51
_cell_angle_gamma   33.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2Hg
_chemical_formula_sum   'Tl1 In2 Hg1'
_cell_volume   111.68
_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  0.16  0.0  0.87  1.0
  In  In1  1  1.0  0.0  0.73  1.0
  In  In2  1  0.23  0.0  0.41  1.0
  Hg  Hg0  1  0.09  0.0  0.31  1.0

data_TlIn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.82
_cell_length_c   5.92
_cell_angle_alpha   99.51
_cell_angle_beta   106.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2Hg
_chemical_formula_sum   'Tl1 In2 Hg1'
_cell_volume   111.68
_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  0.87  0.16  1.0
  In  In1  1  0.0  0.41  0.23  1.0
  In  In2  1  0.0  0.73  1.0  1.0
  Hg  Hg3  1  0.0  0.31  0.09  1.0

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