data_TlHg5Cl11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   6.69
_cell_angle_alpha   107.73
_cell_angle_beta   107.73
_cell_angle_gamma   100.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg5Cl11
_chemical_formula_sum   'Tl1 Hg5 Cl11'
_cell_volume   536.32
_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  0.4  0.0  0.94  1.0
  Hg  Hg1  1  0.54  0.0  0.94  1.0
  Hg  Hg2  1  0.43  0.54  0.8  1.0
  Hg  Hg3  1  0.65  0.54  0.08  1.0
  Hg  Hg4  1  0.65  0.46  0.08  1.0
  Hg  Hg5  1  0.43  0.46  0.8  1.0
  Cl  Cl6  1  0.0  0.0  0.0  1.0
  Cl  Cl7  1  0.34  0.16  0.55  1.0
  Cl  Cl8  1  0.75  0.16  0.33  1.0
  Cl  Cl9  1  0.75  0.84  0.33  1.0
  Cl  Cl10  1  0.34  0.84  0.55  1.0
  Cl  Cl11  1  0.55  0.77  0.73  1.0
  Cl  Cl12  1  0.97  0.0  0.68  1.0
  Cl  Cl13  1  0.12  0.0  0.19  1.0
  Cl  Cl14  1  0.55  0.23  0.73  1.0
  Cl  Cl15  1  0.54  0.23  0.15  1.0
  Cl  Cl16  1  0.54  0.77  0.15  1.0

data_TlHg5Cl11
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.69
_cell_length_b   9.64
_cell_length_c   9.64
_cell_angle_alpha   100.83
_cell_angle_beta   107.73
_cell_angle_gamma   107.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg5Cl11
_chemical_formula_sum   'Tl1 Hg5 Cl11'
_cell_volume   536.32
_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  0.94  0.4  0.0  1.0
  Hg  Hg1  1  0.08  0.65  0.54  1.0
  Hg  Hg2  1  0.08  0.65  0.46  1.0
  Hg  Hg3  1  0.8  0.43  0.54  1.0
  Hg  Hg4  1  0.8  0.43  0.46  1.0
  Hg  Hg5  1  0.94  0.54  0.0  1.0
  Cl  Cl6  1  0.0  0.0  0.0  1.0
  Cl  Cl7  1  0.15  0.54  0.23  1.0
  Cl  Cl8  1  0.15  0.54  0.77  1.0
  Cl  Cl9  1  0.19  0.12  0.0  1.0
  Cl  Cl10  1  0.33  0.75  0.16  1.0
  Cl  Cl11  1  0.33  0.75  0.84  1.0
  Cl  Cl12  1  0.55  0.34  0.16  1.0
  Cl  Cl13  1  0.55  0.34  0.84  1.0
  Cl  Cl14  1  0.68  0.97  0.0  1.0
  Cl  Cl15  1  0.73  0.55  0.23  1.0
  Cl  Cl16  1  0.73  0.55  0.77  1.0

Tl Hg Hg Hg Hg Hg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Tl Hg Hg Hg Hg Hg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 1 o o o 0 10 o - o 0 15 o o + 1 8 o o + 1 10 o - o 1 11 o - o 1 15 o o + 2 5 o o o 2 11 o o o 3 4 o o o 4 15 o o o 6 13 o o o 6 12 - o - 7 14 o o o 8 15 o o o 9 16 o o o 9 12 o + o 10 11 o o o 