data_[Y4Sc4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [15.7817]
_cell_length_b [5.3246]
_cell_length_c [8.0387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YScCl4]
_chemical_formula_sum '[Y4 Sc4 Cl16]'
_cell_volume [643.6395]
_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
[
  Y  Y0  4  0.2205  0.0000  0.3340  1
  Sc  Sc1  4  0.1121  0.0000  0.6579  1
  Cl  Cl2  4  0.0478  0.0000  0.3247  1
  Cl  Cl3  4  0.1070  0.5000  0.6601  1
  Cl  Cl4  4  0.1629  0.0000  0.9861  1
  Cl  Cl5  4  0.2105  0.5000  0.3033  1
]