data_[Tl1H1I1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2940]
_cell_length_b [7.3237]
_cell_length_c [7.6791]
_cell_angle_alpha [85.9658]
_cell_angle_beta [68.1552]
_cell_angle_gamma [75.0853]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlHICl6]
_chemical_formula_sum '[Tl1 H1 I1 Cl6]'
_cell_volume [317.3552]
_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  0.0372  0.0394  0.1294  1.0
  H  H1  1  0.1997  0.3486  0.6002  1.0
  I  I2  1  0.6494  0.6753  0.4678  1.0
  Cl  Cl3  1  0.0383  0.5891  0.1996  1.0
  Cl  Cl4  1  0.2719  0.7436  0.7405  1.0
  Cl  Cl5  1  0.4932  0.9490  0.2120  1.0
  Cl  Cl6  1  0.5399  0.4017  0.3701  1.0
  Cl  Cl7  1  0.7730  0.9331  0.5676  1.0
  Cl  Cl8  1  0.9974  0.3199  0.7127  1.0
]