data_[Sm6Se6F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6997]
_cell_length_b [9.4907]
_cell_length_c [18.1265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SmSeF]
_chemical_formula_sum '[Sm6 Se6 F6]'
_cell_volume [2012.7408]
_cell_formula_units_Z [6]
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  4  0.0740  0.2377  0.4754  1
  Sm  Sm1  2  0.3923  0.0000  0.5404  1
  Se  Se2  4  0.3080  0.2619  0.4936  1
  Se  Se3  2  0.0244  0.5000  0.4065  1
  F  F4  4  0.0338  0.3450  0.5790  1
  F  F5  2  0.0656  0.0000  0.4570  1
]