data_[Tl2Hg3As4]
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 [Pm]
_cell_length_a [5.7884]
_cell_length_b [8.0397]
_cell_length_c [19.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2Hg3As4]
_chemical_formula_sum '[Tl2 Hg3 As4]'
_cell_volume [926.6344]
_cell_formula_units_Z [1]
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  2  0.2312  0.2091  0.6222  1
  Hg  Hg1  2  0.9381  0.2516  0.4736  1
  Hg  Hg2  1  0.6493  0.0000  0.3755  1
  As  As3  2  0.5126  0.3463  0.5089  1
  As  As4  1  0.2316  0.0000  0.4942  1
  As  As5  1  0.3007  0.5000  0.4210  1
]