data_[Tl12Ga4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7376]
_cell_length_b [10.1373]
_cell_length_c [8.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3GaHg3]
_chemical_formula_sum '[Tl12 Ga4 Hg12]'
_cell_volume [809.5353]
_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  0.0000  0.1630  0.5000  1.0
  Tl  Tl1  4  0.0000  0.3077  0.0000  1.0
  Tl  Tl2  4  0.1495  0.5000  0.4235  1.0
  Ga  Ga3  4  0.0701  0.0000  0.1806  1.0
  Hg  Hg4  8  0.2267  0.3006  0.7388  1.0
  Hg  Hg5  4  0.2227  0.0000  0.9001  1.0
]