data_[Mg4Tl12Hg12]
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 [C2/m]
_cell_length_a [7.5643]
_cell_length_b [10.0907]
_cell_length_c [10.6118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(TlHg)3]
_chemical_formula_sum '[Mg4 Tl12 Hg12]'
_cell_volume [805.9995]
_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  0.2000  0.0000  0.0773  1.0
  Tl  Tl1  4  0.0000  0.1641  0.5000  1.0
  Tl  Tl2  4  0.0000  0.3028  0.0000  1.0
  Tl  Tl3  4  0.0310  0.5000  0.3494  1.0
  Hg  Hg4  8  0.2305  0.2170  0.2658  1.0
  Hg  Hg5  4  0.1254  0.0000  0.8008  1.0
]