data_[Ba2Tl4Fe2Cl12]
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
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4510]
_cell_length_b [7.7041]
_cell_length_c [12.8946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTl2FeCl6]
_chemical_formula_sum '[Ba2 Tl4 Fe2 Cl12]'
_cell_volume [611.8408]
_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  2  0.5000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2197  0.5663  0.7434  1.0
  Fe  Fe2  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  4  0.1170  0.7254  0.4455  1.0
  Cl  Cl4  4  0.2173  0.1784  0.4458  1.0
  Cl  Cl5  4  0.3226  0.5257  0.2202  1.0
]