data_[Nb4Tl4S4O4]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.6375]
_cell_length_b [6.5619]
_cell_length_c [4.7876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NbTlSO]
_chemical_formula_sum '[Nb4 Tl4 S4 O4]'
_cell_volume [334.1843]
_cell_formula_units_Z [4]
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  4  0.1489  0.5873  0.2500  1
  Tl  Tl1  4  0.3860  0.5035  0.7500  1
  S  S2  4  0.0806  0.5343  0.7500  1
  O  O3  4  0.2844  0.0802  0.7500  1
]