data_[Pr12Ru4Se2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2781]
_cell_length_b [12.6000]
_cell_length_c [7.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ru2SeCl3]
_chemical_formula_sum '[Pr12 Ru4 Se2 Cl6]'
_cell_volume [683.7728]
_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  8  0.2485  0.1785  0.2104  1.0
  Pr  Pr1  4  0.2124  0.5000  0.2098  1.0
  Ru  Ru2  4  0.0000  0.3331  0.0000  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0000  0.1643  0.5000  1.0
  Cl  Cl5  2  0.0000  0.5000  0.5000  1.0
]