data_[Hf8Mn16C12S12]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6253]
_cell_length_b [5.5199]
_cell_length_c [11.8029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2Mn4(CS)3]
_chemical_formula_sum '[Hf8 Mn16 C12 S12]'
_cell_volume [602.5734]
_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  0.0483  0.4164  0.3937  1
  Mn  Mn1  8  0.1136  0.0783  0.5891  1
  Mn  Mn2  8  0.2183  0.0880  0.9110  1
  C  C3  8  0.0876  0.2358  0.9998  1
  C  C4  4  0.2500  0.2500  0.5000  1
  S  S5  8  0.1817  0.4015  0.7548  1
  S  S6  4  0.0000  0.0561  0.2500  1
]