data_[Ba6Tl18Ag12]
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 [C2/m]
_cell_length_a [19.1068]
_cell_length_b [4.8741]
_cell_length_c [11.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTl3Ag2]
_chemical_formula_sum '[Ba6 Tl18 Ag12]'
_cell_volume [1048.6175]
_cell_formula_units_Z [6]
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  0.1607  0.0000  0.7018  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0402  0.0000  0.3495  1
  Tl  Tl3  4  0.1196  0.5000  0.1938  1
  Tl  Tl4  4  0.1729  0.5000  0.9609  1
  Tl  Tl5  4  0.2123  0.0000  0.3787  1
  Tl  Tl6  2  0.0000  0.5000  0.5000  1
  Ag  Ag7  4  0.0320  0.5000  0.7842  1
  Ag  Ag8  4  0.1437  0.5000  0.4580  1
  Ag  Ag9  4  0.1970  0.0000  0.1203  1
]