data_[Li2Nb1Tl1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2159]
_cell_length_b [9.0130]
_cell_length_c [6.3326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2NbTlCl8]
_chemical_formula_sum '[Li2 Nb1 Tl1 Cl8]'
_cell_volume [347.5768]
_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
[
  Li  Li0  2  0.5000  0.3342  0.5000  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.0000  1.0
  Cl  Cl3  4  0.2277  0.1897  0.1998  1.0
  Cl  Cl4  2  0.2232  0.0000  0.7435  1.0
  Cl  Cl5  2  0.3181  0.5000  0.6758  1.0
]