data_[Sc14Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [19.7842]
_cell_length_b [3.5573]
_cell_length_c [12.6643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc7Cl10]
_chemical_formula_sum '[Sc14 Cl20]'
_cell_volume [890.8353]
_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  0.1678  0.5000  0.2488  1.0
  Sc  Sc1  4  0.1875  0.0000  0.4671  1.0
  Sc  Sc2  4  0.1965  0.5000  0.6949  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  4  0.0517  0.5000  0.8883  1.0
  Cl  Cl5  4  0.0924  0.5000  0.3983  1.0
  Cl  Cl6  4  0.1081  0.0000  0.1239  1.0
  Cl  Cl7  4  0.1093  0.0000  0.6358  1.0
  Cl  Cl8  4  0.2219  0.0000  0.8446  1.0
]