data_[Hf12As4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5646]
_cell_length_b [3.5632]
_cell_length_c [8.5085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf6As2S]
_chemical_formula_sum '[Hf12 As4 S2]'
_cell_volume [350.5920]
_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  0.0546  0.5000  0.2147  1
  Hf  Hf1  4  0.1414  0.0000  0.9377  1
  Hf  Hf2  4  0.1465  0.0000  0.5578  1
  As  As3  4  0.2374  0.0000  0.2476  1
  S  S4  2  0.0000  0.5000  0.5000  1
]