data_[Sc8Cl8F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3324]
_cell_length_b [3.4040]
_cell_length_c [8.4930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Cl2F]
_chemical_formula_sum '[Sc8 Cl8 F4]'
_cell_volume [412.2476]
_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
[
  Sc  Sc0  4  0.0830  0.5000  0.4559  1
  Sc  Sc1  4  0.0993  0.0000  0.8032  1
  Cl  Cl2  4  0.0682  0.0000  0.2131  1
  Cl  Cl3  4  0.2080  0.0000  0.6415  1
  F  F4  4  0.1530  0.5000  0.9475  1
]