data_[Ta6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3635]
_cell_length_b [3.3635]
_cell_length_c [39.2923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TaS2]
_chemical_formula_sum '[Ta6 S12]'
_cell_volume [384.9545]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.0829  1.0
  Ta  Ta1  3  0.0000  0.0000  0.9169  1.0
  S  S2  3  0.0000  0.0000  0.2111  1.0
  S  S3  3  0.0000  0.0000  0.3766  1.0
  S  S4  3  0.0000  0.0000  0.4558  1.0
  S  S5  3  0.0000  0.0000  0.6227  1.0
]