data_[Tl36Hg18As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8161]
_cell_length_b [11.8161]
_cell_length_c [14.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12Hg6As]
_chemical_formula_sum '[Tl36 Hg18 As3]'
_cell_volume [1738.5219]
_cell_formula_units_Z [3]
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  18  0.0393  0.1830  0.8178  1.0
  Tl  Tl1  18  0.0624  0.8381  0.4154  1.0
  Hg  Hg2  18  0.0296  0.4396  0.7025  1.0
  As  As3  3  0.0000  0.0000  0.0000  1.0
]