data_[Hf2Nb2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3123]
_cell_length_b [3.4964]
_cell_length_c [6.0912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfNbS4]
_chemical_formula_sum '[Hf2 Nb2 S8]'
_cell_volume [276.1492]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.0000  1.0
  Nb  Nb1  2  0.0000  0.5000  0.5000  1.0
  S  S2  4  0.1157  0.0000  0.4534  1.0
  S  S3  4  0.1163  0.5000  0.9437  1.0
]