data_[Na1Tl3Fe2Cl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P-3m1]
_cell_length_a [7.1371]
_cell_length_b [7.1371]
_cell_length_c [9.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaTl3Fe2Cl9]
_chemical_formula_sum '[Na1 Tl3 Fe2 Cl9]'
_cell_volume [401.8321]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  2  0.3333  0.6667  0.2894  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe3  2  0.3333  0.6667  0.8251  1.0
  Cl  Cl4  6  0.1721  0.8279  0.6921  1.0
  Cl  Cl5  3  0.0000  0.5000  0.0000  1.0
]