data_TlRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   150.5
_cell_angle_beta   127.56
_cell_angle_gamma   61.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRe2Hg
_chemical_formula_sum   'Tl1 Re2 Hg1'
_cell_volume   73.76
_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  0.0  0.0  0.95  1.0
  Re  Re1  1  0.0  0.54  0.48  1.0
  Re  Re2  1  0.47  0.0  0.47  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_TlRe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.08
_cell_length_c   5.75
_cell_angle_alpha   116.22
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRe2Hg
_chemical_formula_sum   'Tl1 Re2 Hg1'
_cell_volume   73.76
_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  0.05  0.05  0.05  1.0
  Re  Re1  1  0.52  0.06  0.06  1.0
  Re  Re2  1  0.99  0.53  0.99  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

Tl Re Re Hg