data_[Sc80Ru16Cl144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7752]
_cell_length_b [11.7752]
_cell_length_c [41.9905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Sc5RuCl9]
_chemical_formula_sum '[Sc80 Ru16 Cl144]'
_cell_volume [5822.2317]
_cell_formula_units_Z [16]
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
[
  Sc  Sc0  16  0.0426  0.3216  0.5307  1
  Sc  Sc1  16  0.0476  0.3565  0.6640  1
  Sc  Sc2  16  0.0502  0.3499  0.1575  1
  Sc  Sc3  16  0.0579  0.3218  0.7869  1
  Sc  Sc4  16  0.2279  0.2613  0.7202  1
  Ru  Ru5  16  0.0403  0.3790  0.7246  1
  Cl  Cl6  16  0.0450  0.3659  0.3453  1
  Cl  Cl7  16  0.0462  0.3538  0.8492  1
  Cl  Cl8  16  0.0513  0.3332  0.5929  1
  Cl  Cl9  16  0.0560  0.3336  0.0970  1
  Cl  Cl10  16  0.0601  0.8630  0.2817  1
  Cl  Cl11  16  0.0611  0.3624  0.4699  1
  Cl  Cl12  16  0.0691  0.3450  0.2146  1
  Cl  Cl13  16  0.2335  0.7567  0.9690  1
  Cl  Cl14  16  0.2466  0.2493  0.4084  1
]