data_[Nb1Tl1H2Cl8]
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
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8974]
_cell_length_b [7.2116]
_cell_length_c [7.4610]
_cell_angle_alpha [91.7855]
_cell_angle_beta [94.7992]
_cell_angle_gamma [100.6031]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTl(HCl4)2]
_chemical_formula_sum '[Nb1 Tl1 H2 Cl8]'
_cell_volume [363.0907]
_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  0.5000  0.5000  0.0000  1.0
  H  H2  2  0.1609  0.6799  0.3326  1.0
  Cl  Cl3  2  0.1151  0.2109  0.7699  1.0
  Cl  Cl4  2  0.1411  0.7595  0.8659  1.0
  Cl  Cl5  2  0.3005  0.1086  0.1825  1.0
  Cl  Cl6  2  0.3263  0.6288  0.3898  1.0
]