data_[Sc4Se4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2180]
_cell_length_b [6.9707]
_cell_length_c [6.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScSeF]
_chemical_formula_sum '[Sc4 Se4 F4]'
_cell_volume [216.4548]
_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  0.4048  0.1401  0.2502  1
  Se  Se1  4  0.1938  0.6256  0.4153  1
  F  F2  4  0.3423  0.1041  0.5555  1
]