data_[Tl4Ag8B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.4347]
_cell_length_b [5.4347]
_cell_length_c [13.4085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TlAg2B]
_chemical_formula_sum '[Tl4 Ag8 B4]'
_cell_volume [396.0357]
_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
[
  Tl  Tl0  4  0.0000  0.0000  0.0000  1
  Ag  Ag1  8  0.0000  0.2500  0.6250  1
  B  B2  4  0.0000  0.0000  0.5000  1
]