data_[Ba12Mg8Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8613]
_cell_length_b [17.6365]
_cell_length_c [6.7753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3Mg2Tl3]
_chemical_formula_sum '[Ba12 Mg8 Tl12]'
_cell_volume [1178.3536]
_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
[
  Ba  Ba0  8  0.0537  0.6066  0.6225  1
  Ba  Ba1  4  0.2045  0.7500  0.0986  1
  Mg  Mg2  8  0.0930  0.0961  0.8927  1
  Tl  Tl3  8  0.1986  0.5441  0.1134  1
  Tl  Tl4  4  0.1483  0.2500  0.0948  1
]