data_[Tl4Hg4Se4]
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 [C2/m]
_cell_length_a [11.6503]
_cell_length_b [4.4138]
_cell_length_c [7.3753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlHgSe]
_chemical_formula_sum '[Tl4 Hg4 Se4]'
_cell_volume [375.3706]
_cell_formula_units_Z [4]
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  4  0.1205  0.5000  0.3224  1.0
  Hg  Hg1  4  0.1054  0.0000  0.9343  1.0
  Se  Se2  4  0.1914  0.5000  0.7562  1.0
]