data_[Hf16Ta8C12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0338]
_cell_length_b [5.7998]
_cell_length_c [12.3588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4Ta2(CS)3]
_chemical_formula_sum '[Hf16 Ta8 C12 S12]'
_cell_volume [692.5753]
_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
[
  Hf  Hf0  8  0.1170  0.0813  0.1014  1
  Hf  Hf1  8  0.2153  0.0840  0.3986  1
  Ta  Ta2  8  0.0543  0.4152  0.9082  1
  C  C3  8  0.0830  0.2508  0.5000  1
  C  C4  4  0.2500  0.2500  0.0000  1
  S  S5  8  0.1615  0.4215  0.2497  1
  S  S6  4  0.0000  0.0947  0.7500  1
]