data_[Ba12Tl4N2Cl2]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1224]
_cell_length_b [8.4057]
_cell_length_c [14.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl2NCl]
_chemical_formula_sum '[Ba12 Tl4 N2 Cl2]'
_cell_volume [796.2646]
_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  0.1437  0.7295  0.4566  1
  Ba  Ba1  4  0.2292  0.1911  0.4558  1
  Ba  Ba2  4  0.3154  0.5176  0.2301  1
  Tl  Tl3  4  0.2275  0.5525  0.7466  1
  N  N4  2  0.0000  0.0000  0.5000  1
  Cl  Cl5  2  0.5000  0.0000  0.0000  1
]