data_[Tl12In3Hg1]
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 [P4/mmm]
_cell_length_a [5.5997]
_cell_length_b [5.5997]
_cell_length_c [15.3589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tl12In3Hg]
_chemical_formula_sum '[Tl12 In3 Hg1]'
_cell_volume [481.5955]
_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  0.1235  1
  Tl  Tl1  4  0.0000  0.5000  0.3754  1
  Tl  Tl2  2  0.5000  0.5000  0.2486  1
  Tl  Tl3  1  0.5000  0.5000  0.0000  1
  Tl  Tl4  1  0.5000  0.5000  0.5000  1
  In  In5  2  0.0000  0.0000  0.2539  1
  In  In6  1  0.0000  0.0000  0.5000  1
  Hg  Hg7  1  0.0000  0.0000  0.0000  1
]