data_[Hf8Mn16S12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  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 [9.7951]
_cell_length_b [5.6047]
_cell_length_c [11.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2Mn4(SN)3]
_chemical_formula_sum '[Hf8 Mn16 S12 N12]'
_cell_volume [626.2953]
_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  0.0562  0.4111  0.9008  1
  Mn  Mn1  8  0.1160  0.0755  0.0984  1
  Mn  Mn2  8  0.2130  0.0890  0.4018  1
  S  S3  8  0.1754  0.5913  0.7516  1
  S  S4  4  0.0000  0.0638  0.7500  1
  N  N5  8  0.0794  0.2597  0.5005  1
  N  N6  4  0.2500  0.2500  0.0000  1
]