data_[Hf4Mn8S16]
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
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.4923]
_cell_length_b [7.4923]
_cell_length_c [10.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Hf(MnS2)2]
_chemical_formula_sum '[Hf4 Mn8 S16]'
_cell_volume [590.8561]
_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  4  0.0000  0.2618  0.0000  1
  Mn  Mn1  4  0.2513  0.2513  0.3750  1
  Mn  Mn2  4  0.2515  0.5000  0.7500  1
  S  S3  8  0.0125  0.2434  0.7577  1
  S  S4  8  0.2484  0.4846  0.9952  1
]