data_[Pr4Hf2Mn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [P2_1/c]
_cell_length_a [6.4929]
_cell_length_b [7.1803]
_cell_length_c [11.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2HfMnS6]
_chemical_formula_sum '[Pr4 Hf2 Mn2 S12]'
_cell_volume [443.0099]
_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
[
  Pr  Pr0  4  0.2083  0.0994  0.2464  1.0
  Hf  Hf1  2  0.5000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.1223  0.1848  0.9423  1.0
  S  S4  4  0.2645  0.6902  0.9403  1.0
  S  S5  4  0.3712  0.0318  0.7476  1.0
]