data_[Ba4Tl12Zn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9019]
_cell_length_b [5.0117]
_cell_length_c [12.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTl3Zn]
_chemical_formula_sum '[Ba4 Tl12 Zn4]'
_cell_volume [618.7245]
_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  4  0.1974  0.2500  0.9944  1.0
  Tl  Tl1  4  0.0708  0.2500  0.5969  1.0
  Tl  Tl2  4  0.1227  0.7500  0.1987  1.0
  Tl  Tl3  4  0.1263  0.7500  0.7922  1.0
  Zn  Zn4  4  0.0930  0.2500  0.3578  1.0
]