data_[Nb2Tl2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4883]
_cell_length_b [5.5850]
_cell_length_c [10.3989]
_cell_angle_alpha [89.0742]
_cell_angle_beta [82.3890]
_cell_angle_gamma [89.6117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTlSe2]
_chemical_formula_sum '[Nb2 Tl2 Se4]'
_cell_volume [200.7788]
_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  2  0.2184  0.6565  0.0821  1.0
  Tl  Tl1  2  0.1501  0.2486  0.3855  1.0
  Se  Se2  2  0.2150  0.1878  0.0893  1.0
  Se  Se3  2  0.3569  0.3082  0.7243  1.0
]