data_[Ba12Tl4Au2N2]
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
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1877]
_cell_length_b [8.5360]
_cell_length_c [14.2185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl2AuN]
_chemical_formula_sum '[Ba12 Tl4 Au2 N2]'
_cell_volume [820.6476]
_cell_formula_units_Z [2]
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  0.1357  0.5155  0.2281  1.0
  Ba  Ba1  4  0.2195  0.2237  0.0433  1.0
  Ba  Ba2  4  0.3270  0.6822  0.0490  1.0
  Tl  Tl3  4  0.2726  0.5689  0.7477  1.0
  Au  Au4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]