data_[Ba12Tl12Ag8]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2270]
_cell_length_b [11.7179]
_cell_length_c [17.8932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Tl3Ag2]
_chemical_formula_sum '[Ba12 Tl12 Ag8]'
_cell_volume [1095.9527]
_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  0.0000  0.0823  0.6056  1.0
  Ba  Ba1  4  0.0000  0.3656  0.7500  1.0
  Tl  Tl2  8  0.0000  0.3718  0.5414  1.0
  Tl  Tl3  4  0.0000  0.3370  0.2500  1.0
  Ag  Ag4  8  0.0000  0.2137  0.1030  1.0
]