data_[Pr4Fe3S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.3722]
_cell_length_b [8.3722]
_cell_length_c [3.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Pr4Fe3S2]
_chemical_formula_sum '[Pr4 Fe3 S2]'
_cell_volume [218.8074]
_cell_formula_units_Z [1]
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  3  0.0373  0.4488  0.0000  1
  Pr  Pr1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  3  0.4336  0.2555  0.5000  1
  S  S3  1  0.3333  0.6667  0.5000  1
  S  S4  1  0.6667  0.3333  0.0000  1
]