data_[Sc4Ru2Cl2]
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 [C2/m]
_cell_length_a [4.8047]
_cell_length_b [4.3690]
_cell_length_c [8.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2RuCl]
_chemical_formula_sum '[Sc4 Ru2 Cl2]'
_cell_volume [161.3732]
_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
[
  Sc  Sc0  4  0.1004  0.0000  0.7021  1.0
  Ru  Ru1  2  0.0000  0.5000  0.5000  1.0
  Cl  Cl2  2  0.0000  0.5000  0.0000  1.0
]