data_[Pr4S2Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1272]
_cell_length_b [4.1272]
_cell_length_c [16.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr4S2Cl3]
_chemical_formula_sum '[Pr4 S2 Cl3]'
_cell_volume [248.8588]
_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  2  0.0000  0.0000  0.2935  1
  Pr  Pr1  2  0.3333  0.6667  0.8850  1
  S  S2  2  0.3333  0.6667  0.2034  1
  Cl  Cl3  2  0.3333  0.6667  0.6059  1
  Cl  Cl4  1  0.0000  0.0000  0.0000  1
]