data_[Tl12Sn4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0747]
_cell_length_b [11.6479]
_cell_length_c [7.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SnAu3]
_chemical_formula_sum '[Tl12 Sn4 Au12]'
_cell_volume [763.1618]
_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  4  0.0000  0.1498  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2586  0.0000  1.0
  Tl  Tl2  4  0.1374  0.5000  0.3469  1.0
  Sn  Sn3  4  0.2304  0.5000  0.8889  1.0
  Au  Au4  8  0.2196  0.3100  0.6693  1.0
  Au  Au5  4  0.0509  0.0000  0.8194  1.0
]