data_[Tl34In22Sn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0200]
_cell_length_b [16.8799]
_cell_length_c [10.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl17In11Sn]
_chemical_formula_sum '[Tl34 In22 Sn2]'
_cell_volume [1725.9006]
_cell_formula_units_Z [2]
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  4  0.0560  0.3397  0.3967  1
  Tl  Tl1  4  0.1599  0.1589  0.6023  1
  Tl  Tl2  4  0.1776  0.1789  0.9983  1
  Tl  Tl3  4  0.3011  0.3009  0.3192  1
  Tl  Tl4  4  0.4616  0.1417  0.0001  1
  Tl  Tl5  4  0.4829  0.1981  0.6808  1
  Tl  Tl6  2  0.0002  0.0000  0.9998  1
  Tl  Tl7  2  0.1421  0.5000  0.6423  1
  Tl  Tl8  2  0.1815  0.5000  0.2846  1
  Tl  Tl9  2  0.3980  0.0000  0.7197  1
  Tl  Tl10  2  0.4988  0.5000  0.3572  1
  In  In11  4  0.0039  0.1830  0.1857  1
  In  In12  4  0.2241  0.4095  0.0018  1
  In  In13  4  0.2748  0.0931  0.3684  1
  In  In14  4  0.3152  0.3154  0.8124  1
  In  In15  4  0.4055  0.4061  0.6317  1
  In  In16  2  0.3703  0.0000  0.1814  1
  Sn  Sn17  2  0.1842  0.0000  0.8204  1
]