data_[Tl14Hg8As2]
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 [C2/m]
_cell_length_a [17.6315]
_cell_length_b [5.3760]
_cell_length_c [8.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl7Hg4As]
_chemical_formula_sum '[Tl14 Hg8 As2]'
_cell_volume [737.9968]
_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  0.0722  0.0000  0.3936  1
  Tl  Tl1  4  0.1609  0.0000  0.9472  1
  Tl  Tl2  4  0.2118  0.5000  0.5910  1
  Tl  Tl3  2  0.0000  0.5000  0.0000  1
  Hg  Hg4  4  0.0631  0.5000  0.6986  1
  Hg  Hg5  4  0.2012  0.5000  0.2124  1
  As  As6  2  0.0000  0.0000  0.0000  1
]