data_[Sc2Cl2F2]
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 [P-1]
_cell_length_a [3.6258]
_cell_length_b [5.8198]
_cell_length_c [6.4477]
_cell_angle_alpha [71.5376]
_cell_angle_beta [75.6021]
_cell_angle_gamma [84.6267]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScClF]
_chemical_formula_sum '[Sc2 Cl2 F2]'
_cell_volume [124.9828]
_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  0.2912  0.2166  0.4930  1
  Cl  Cl1  2  0.3508  0.6745  0.2463  1
  F  F2  2  0.1192  0.8396  0.6816  1
]