data_[Ta2S6]
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 [P2_1/m]
_cell_length_a [5.0023]
_cell_length_b [3.3672]
_cell_length_c [9.4300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaS3]
_chemical_formula_sum '[Ta2 S6]'
_cell_volume [157.7388]
_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  0.2856  0.2500  0.6601  1.0
  S  S1  2  0.0701  0.7500  0.8054  1.0
  S  S2  2  0.2406  0.7500  0.4572  1.0
  S  S3  2  0.4349  0.2500  0.1945  1.0
]