data_[Tl8Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0681]
_cell_length_b [13.8288]
_cell_length_c [20.3313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.2572]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2Cl3]
_chemical_formula_sum '[Tl8 Cl12]'
_cell_volume [2216.7038]
_cell_formula_units_Z [4]
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  0.1295  0.8842  0.4885  1
  Tl  Tl1  1  0.1850  0.1787  0.4843  1
  Tl  Tl2  1  0.3994  0.4870  0.4068  1
  Tl  Tl3  1  0.4135  0.6923  0.5388  1
  Tl  Tl4  1  0.5995  0.8748  0.3948  1
  Tl  Tl5  1  0.6409  0.2626  0.5943  1
  Tl  Tl6  1  0.7406  0.1829  0.3892  1
  Tl  Tl7  1  0.9518  0.5250  0.5186  1
  Cl  Cl8  1  0.0692  0.3519  0.4221  1
  Cl  Cl9  1  0.1491  0.7067  0.6049  1
  Cl  Cl10  1  0.2443  0.6869  0.4261  1
  Cl  Cl11  1  0.3497  0.5075  0.5579  1
  Cl  Cl12  1  0.3639  0.1877  0.6388  1
  Cl  Cl13  1  0.4042  0.0325  0.4155  1
  Cl  Cl14  1  0.5385  0.8733  0.5488  1
  Cl  Cl15  1  0.5803  0.3323  0.4806  1
  Cl  Cl16  1  0.6934  0.6734  0.4766  1
  Cl  Cl17  1  0.8027  0.1416  0.5539  1
  Cl  Cl18  1  0.8173  0.4026  0.6514  1
  Cl  Cl19  1  0.9273  0.0159  0.4080  1
]