data_[Tl3Fe2Ag1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.6944]
_cell_length_b [7.6944]
_cell_length_c [9.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3Fe2AgBr8]
_chemical_formula_sum '[Tl3 Fe2 Ag1 Br8]'
_cell_volume [480.4332]
_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
[
  Tl  Tl0  2  0.3333  0.6667  0.3859  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.3333  0.6667  0.7974  1.0
  Ag  Ag3  1  0.0000  0.0000  0.5000  1.0
  Br  Br4  6  0.1645  0.3290  0.6965  1.0
  Br  Br5  2  0.3333  0.6667  0.0520  1.0
]