data_[Tl8Fe12Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3994]
_cell_length_b [16.0533]
_cell_length_c [10.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2(FeCl3)3]
_chemical_formula_sum '[Tl8 Fe12 Cl36]'
_cell_volume [1623.8274]
_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  8  0.0667  0.3366  0.7999  1
  Fe  Fe1  8  0.1742  0.1214  0.6919  1
  Fe  Fe2  4  0.1421  0.0000  0.3305  1
  Cl  Cl3  8  0.0306  0.1030  0.7947  1
  Cl  Cl4  8  0.1862  0.2772  0.1498  1
  Cl  Cl5  8  0.2405  0.3957  0.4766  1
  Cl  Cl6  4  0.0000  0.2146  0.5000  1
  Cl  Cl7  4  0.1960  0.5000  0.1685  1
  Cl  Cl8  4  0.2344  0.5000  0.7862  1
]