data_[Tl4Fe4Ag4Br20]
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 [C2/c]
_cell_length_a [9.8111]
_cell_length_b [12.9521]
_cell_length_c [9.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlFeAgBr5]
_chemical_formula_sum '[Tl4 Fe4 Ag4 Br20]'
_cell_volume [1113.2597]
_cell_formula_units_Z [4]
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  4  0.0000  0.3341  0.7500  1.0
  Fe  Fe1  4  0.0000  0.3295  0.2500  1.0
  Ag  Ag2  4  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.1236  0.2229  0.1301  1.0
  Br  Br4  8  0.1647  0.4348  0.4387  1.0
  Br  Br5  4  0.0000  0.0849  0.7500  1.0
]