data_[Hf8Sc16S12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9876]
_cell_length_b [5.7677]
_cell_length_c [12.3336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2Sc4(SN)3]
_chemical_formula_sum '[Hf8 Sc16 S12 N12]'
_cell_volume [683.9685]
_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  0.0526  0.4143  0.4017  1
  Sc  Sc1  8  0.1169  0.9208  0.1007  1
  Sc  Sc2  8  0.2142  0.0863  0.8993  1
  S  S3  8  0.1655  0.4184  0.7492  1
  S  S4  4  0.0000  0.0848  0.2500  1
  N  N5  8  0.0819  0.2542  1.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]