data_[Sm2Fe1Ni1O6]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3870]
_cell_length_b [5.4521]
_cell_length_c [5.4908]
_cell_angle_alpha [60.4672]
_cell_angle_beta [61.0717]
_cell_angle_gamma [61.1028]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2FeNiO6]
_chemical_formula_sum '[Sm2 Fe1 Ni1 O6]'
_cell_volume [116.2901]
_cell_formula_units_Z [1]
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  0.2484  0.2651  0.2342  1.0
  Fe  Fe1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  1  0.5000  0.5000  0.5000  1.0
  O  O3  2  0.1863  0.3095  0.8038  1.0
  O  O4  2  0.2420  0.8514  0.6572  1.0
  O  O5  2  0.3127  0.7039  0.1834  1.0
]