data_[Ta2Nb6S2]
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 [P-1]
_cell_length_a [4.7379]
_cell_length_b [4.7875]
_cell_length_c [8.0537]
_cell_angle_alpha [79.5281]
_cell_angle_beta [84.7829]
_cell_angle_gamma [84.1024]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaNb3S]
_chemical_formula_sum '[Ta2 Nb6 S2]'
_cell_volume [178.1970]
_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
[
  Ta  Ta0  2  0.2067  0.6682  0.7120  1
  Nb  Nb1  2  0.2597  0.2482  0.4875  1
  Nb  Nb2  2  0.2647  0.7815  0.2928  1
  Nb  Nb3  2  0.3458  0.2975  0.0667  1
  S  S4  2  0.2283  0.1170  0.8168  1
]