data_[Pr4Sc4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7104]
_cell_length_b [3.5456]
_cell_length_c [5.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrScCl]
_chemical_formula_sum '[Pr4 Sc4 Cl4]'
_cell_volume [324.6031]
_cell_formula_units_Z [4]
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  0.0554  0.0000  0.3004  1
  Sc  Sc1  4  0.1357  0.5000  0.8964  1
  Cl  Cl2  4  0.2274  0.0000  0.2306  1
]