data_[Tl2Hg1Se1]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5390]
_cell_length_b [4.4116]
_cell_length_c [5.7927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2HgSe]
_chemical_formula_sum '[Tl2 Hg1 Se1]'
_cell_volume [133.6897]
_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  0.2774  0.5000  0.7330  1.0
  Tl  Tl1  1  0.9652  0.0000  0.0539  1.0
  Hg  Hg2  1  0.5507  0.0000  0.4954  1.0
  Se  Se3  1  0.7068  0.5000  0.2177  1.0
]