data_[Sm2Fe2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Fe  1.8300  1.4000  0.8525
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9527]
_cell_length_b [5.9812]
_cell_length_c [5.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmFeF6]
_chemical_formula_sum '[Sm2 Fe2 F12]'
_cell_volume [282.4650]
_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
[
  Sm  Sm0  2  0.0000  0.5000  0.5000  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0416  0.2317  0.2729  1.0
  F  F3  4  0.2321  0.0000  0.1458  1.0
]