data_[Na2Nb1Tl1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0034]
_cell_length_b [7.9532]
_cell_length_c [9.1175]
_cell_angle_alpha [99.8488]
_cell_angle_beta [96.8467]
_cell_angle_gamma [96.3983]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2NbTlBr8]
_chemical_formula_sum '[Na2 Nb1 Tl1 Br8]'
_cell_volume [421.9693]
_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  2  0.2164  0.5122  0.3322  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.5000  1.0
  Br  Br3  2  0.2045  0.8554  0.7955  1.0
  Br  Br4  2  0.2520  0.8825  0.1984  1.0
  Br  Br5  2  0.2566  0.3865  0.6089  1.0
  Br  Br6  2  0.2805  0.2730  0.0375  1.0
]