data_[Sm4Sc4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8451]
_cell_length_b [3.4824]
_cell_length_c [7.1543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SmScF]
_chemical_formula_sum '[Sm4 Sc4 F4]'
_cell_volume [285.6446]
_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
[
  Sm  Sm0  2  0.1293  0.5000  0.3918  1
  Sm  Sm1  2  0.1884  0.0000  0.0004  1
  Sc  Sc2  2  0.4032  0.5000  0.4138  1
  Sc  Sc3  2  0.4241  0.5000  0.9908  1
  F  F4  2  0.2434  0.5000  0.7689  1
  F  F5  2  0.4634  0.5000  0.7340  1
]