data_[Tl2In1Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5264]
_cell_length_b [4.9225]
_cell_length_c [6.9299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2InHg]
_chemical_formula_sum '[Tl2 In1 Hg1]'
_cell_volume [116.7809]
_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  0.2919  0.5000  0.7258  1.0
  Tl  Tl1  1  0.9541  0.0000  0.0184  1.0
  In  In2  1  0.5736  0.5000  0.2465  1.0
  Hg  Hg3  1  0.6804  0.0000  0.5093  1.0
]