data_[Hf8Mo2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3970]
_cell_length_b [3.4063]
_cell_length_c [8.1448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf4MoS]
_chemical_formula_sum '[Hf8 Mo2 S2]'
_cell_volume [242.0230]
_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  4  0.0771  0.5000  0.8466  1.0
  Hf  Hf1  4  0.2391  0.5000  0.6430  1.0
  Mo  Mo2  2  0.0000  0.0000  0.5000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
]