data_[Ta6S6]
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/m]
_cell_length_a [19.2280]
_cell_length_b [3.1813]
_cell_length_c [19.2280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TaS]
_chemical_formula_sum '[Ta6 S6]'
_cell_volume [1018.5966]
_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  2  0.3369  0.0000  0.5511  1
  Ta  Ta1  2  0.4020  0.0000  0.4539  1
  Ta  Ta2  2  0.4923  0.0000  0.6234  1
  S  S3  2  0.2884  0.5000  0.4348  1
  S  S4  2  0.3956  0.5000  0.3469  1
  S  S5  2  0.4160  0.5000  0.6655  1
]