data_[Y12Tl6Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.1174]
_cell_length_b [12.1928]
_cell_length_c [5.2852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Y6Tl3Hg]
_chemical_formula_sum '[Y12 Tl6 Hg2]'
_cell_volume [587.5409]
_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
[
  Y  Y0  4  0.0005  0.7532  0.0000  1.0
  Y  Y1  4  0.1637  0.9091  0.5000  1.0
  Y  Y2  4  0.1695  0.5933  0.5000  1.0
  Tl  Tl3  4  0.1658  0.2514  0.5000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  2  0.0000  0.0000  0.0000  1.0
]