data_[Mg4Tl4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1314]
_cell_length_b [3.8196]
_cell_length_c [14.9509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTlCl3]
_chemical_formula_sum '[Mg4 Tl4 Cl12]'
_cell_volume [521.4670]
_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  0.1606  0.2500  0.0523  1
  Tl  Tl1  4  0.0468  0.7500  0.3228  1
  Cl  Cl2  4  0.0194  0.2500  0.9047  1
  Cl  Cl3  4  0.1810  0.2500  0.4973  1
  Cl  Cl4  4  0.2326  0.7500  0.7021  1
]