data_[Pr6S4Cl4]
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 [C2/m]
_cell_length_a [13.7371]
_cell_length_b [4.1320]
_cell_length_c [6.8637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3(SCl)2]
_chemical_formula_sum '[Pr6 S4 Cl4]'
_cell_volume [381.4228]
_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  0.2435  0.5000  0.2513  1
  Pr  Pr1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1311  0.0000  0.3724  1
  Cl  Cl3  4  0.1108  0.5000  0.8371  1
]