data_[Nb2Tl2H2]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1323]
_cell_length_b [3.1629]
_cell_length_c [11.3489]
_cell_angle_alpha [86.3393]
_cell_angle_beta [83.4341]
_cell_angle_gamma [63.0299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbTlH]
_chemical_formula_sum '[Nb2 Tl2 H2]'
_cell_volume [99.5411]
_cell_formula_units_Z [2]
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  0.3862  0.6672  0.1845  1
  Nb  Nb1  1  0.8078  0.1575  0.3818  1
  Tl  Tl2  1  0.0825  0.4603  0.6440  1
  Tl  Tl3  1  0.8485  0.0051  0.9237  1
  H  H4  1  0.0784  0.3324  0.1188  1
  H  H5  1  0.4494  0.8150  0.4474  1
]