data_[Tl1Hg3As3]
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 [5.7965]
_cell_length_b [5.8748]
_cell_length_c [19.1788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl(HgAs)3]
_chemical_formula_sum '[Tl1 Hg3 As3]'
_cell_volume [653.0957]
_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  1  0.8824  0.5000  0.4326  1
  Hg  Hg1  2  0.6398  0.2475  0.5730  1
  Hg  Hg2  1  0.3738  0.5000  0.3552  1
  As  As3  2  0.1527  0.2109  0.5585  1
  As  As4  1  0.2252  0.0000  0.4492  1
]