data_[Mg4Tl4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6677]
_cell_length_b [3.9113]
_cell_length_c [12.7481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTlHg3]
_chemical_formula_sum '[Mg4 Tl4 Hg12]'
_cell_volume [531.9138]
_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
[
  Mg  Mg0  4  0.1113  0.2500  0.6453  1.0
  Tl  Tl1  4  0.1524  0.2500  0.0212  1.0
  Hg  Hg2  4  0.1021  0.2500  0.4217  1.0
  Hg  Hg3  4  0.1193  0.7500  0.8159  1.0
  Hg  Hg4  4  0.1310  0.7500  0.2288  1.0
]