data_[Ta4Nb8S20]
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 [4.8315]
_cell_length_b [11.6991]
_cell_length_c [11.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TaNb2S5]
_chemical_formula_sum '[Ta4 Nb8 S20]'
_cell_volume [625.3137]
_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  4  0.0000  0.2335  0.2500  1
  Nb  Nb1  8  0.0000  0.1422  0.6030  1
  S  S2  8  0.0000  0.0603  0.1153  1
  S  S3  8  0.0000  0.3287  0.0500  1
  S  S4  4  0.0000  0.3016  0.7500  1
]