data_[Ta8Nb4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.8757]
_cell_length_b [12.0083]
_cell_length_c [11.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta2NbS5]
_chemical_formula_sum '[Ta8 Nb4 S20]'
_cell_volume [652.0867]
_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
[
  Ta  Ta0  8  0.0000  0.1747  0.5362  1
  Nb  Nb1  4  0.0000  0.1993  0.2500  1
  S  S2  8  0.0000  0.0426  0.1175  1
  S  S3  8  0.0000  0.3508  0.0757  1
  S  S4  4  0.0000  0.2531  0.7500  1
]