data_[Tl1Hg1As2]
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 [P1]
_cell_length_a [3.5654]
_cell_length_b [5.7815]
_cell_length_c [6.0291]
_cell_angle_alpha [68.8795]
_cell_angle_beta [77.3432]
_cell_angle_gamma [85.4887]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlHgAs2]
_chemical_formula_sum '[Tl1 Hg1 As2]'
_cell_volume [113.1145]
_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  0.4447  0.2747  0.1669  1.0
  Hg  Hg1  1  0.7366  0.4738  0.5783  1.0
  As  As2  1  0.1063  0.8406  0.0301  1.0
  As  As3  1  0.7124  0.9108  0.7248  1.0
]