data_[Mg4Tl4Sb4]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6529]
_cell_length_b [4.9183]
_cell_length_c [8.1878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTlSb]
_chemical_formula_sum '[Mg4 Tl4 Sb4]'
_cell_volume [348.4478]
_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  0.1409  0.2500  0.5778  1.0
  Tl  Tl1  4  0.0108  0.2500  0.1726  1.0
  Sb  Sb2  4  0.2022  0.7500  0.3947  1.0
]