data_[Pr4B1S1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0891]
_cell_length_b [4.0356]
_cell_length_c [7.4248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2932]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4BSCl2]
_chemical_formula_sum '[Pr4 B1 S1 Cl2]'
_cell_volume [201.6780]
_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  0.2578  0.5000  0.2098  1
  Pr  Pr1  2  0.2824  0.0000  0.7937  1
  B  B2  1  0.5000  0.5000  0.0000  1
  S  S3  1  0.0000  0.0000  0.0000  1
  Cl  Cl4  1  0.0000  0.5000  0.5000  1
  Cl  Cl5  1  0.5000  0.0000  0.5000  1
]