data_[Sc2Cr4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5033]
_cell_length_b [6.9106]
_cell_length_c [4.3900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCr2F8]
_chemical_formula_sum '[Sc2 Cr4 F16]'
_cell_volume [288.0475]
_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  2  0.0000  0.0000  0.0000  1
  Cr  Cr1  4  0.1217  0.5000  0.2552  1
  F  F2  8  0.1048  0.2156  0.2367  1
  F  F3  4  0.0914  0.5000  0.7510  1
  F  F4  4  0.1727  0.0000  0.7443  1
]