data_[Tl12Hg3Se1]
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 [P4/mmm]
_cell_length_a [5.6340]
_cell_length_b [5.6340]
_cell_length_c [15.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tl12Hg3Se]
_chemical_formula_sum '[Tl12 Hg3 Se1]'
_cell_volume [487.6593]
_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  4  0.0000  0.5000  0.1216  1
  Tl  Tl1  4  0.0000  0.5000  0.3759  1
  Tl  Tl2  2  0.5000  0.5000  0.2515  1
  Tl  Tl3  1  0.5000  0.5000  0.0000  1
  Tl  Tl4  1  0.5000  0.5000  0.5000  1
  Hg  Hg5  2  0.0000  0.0000  0.2556  1
  Hg  Hg6  1  0.0000  0.0000  0.5000  1
  Se  Se7  1  0.0000  0.0000  0.0000  1
]