data_[Nb1Tl1Ag2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8075]
_cell_length_b [7.6834]
_cell_length_c [9.2432]
_cell_angle_alpha [66.0200]
_cell_angle_beta [89.9257]
_cell_angle_gamma [81.7252]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTl(AgBr4)2]
_chemical_formula_sum '[Nb1 Tl1 Ag2 Br8]'
_cell_volume [436.2562]
_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
[
  Nb  Nb0  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  2  0.4757  0.3490  0.6686  1.0
  Br  Br3  2  0.0889  0.2393  0.7254  1.0
  Br  Br4  2  0.1370  0.1963  0.1281  1.0
  Br  Br5  2  0.3419  0.7941  0.0360  1.0
  Br  Br6  2  0.4390  0.7342  0.5793  1.0
]