data_[Nb1Tl2Br1Cl6]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0376]
_cell_length_b [7.1403]
_cell_length_c [9.0293]
_cell_angle_alpha [67.3217]
_cell_angle_beta [88.8561]
_cell_angle_gamma [66.2917]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbTl2BrCl6]
_chemical_formula_sum '[Nb1 Tl2 Br1 Cl6]'
_cell_volume [378.3836]
_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  0.3233  0.3499  0.0209  1.0
  Tl  Tl1  1  0.6559  0.7950  0.5060  1.0
  Tl  Tl2  1  0.9583  0.0664  0.8597  1.0
  Br  Br3  1  0.8128  0.3456  0.5047  1.0
  Cl  Cl4  1  0.2082  0.5482  0.1850  1.0
  Cl  Cl5  1  0.2598  0.0476  0.2089  1.0
  Cl  Cl6  1  0.3737  0.6596  0.8194  1.0
  Cl  Cl7  1  0.4307  0.1550  0.8475  1.0
  Cl  Cl8  1  0.6750  0.1845  0.1517  1.0
  Cl  Cl9  1  0.9639  0.5249  0.8812  1.0
]