data_[Sm1Nb2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9430]
_cell_length_b [3.9430]
_cell_length_c [7.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmNb2O6]
_chemical_formula_sum '[Sm1 Nb2 O6]'
_cell_volume [124.0453]
_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  1  0.0000  0.0000  0.0000  1
  Nb  Nb1  2  0.5000  0.5000  0.2588  1
  O  O2  4  0.0000  0.5000  0.2127  1
  O  O3  1  0.5000  0.5000  0.0000  1
  O  O4  1  0.5000  0.5000  0.5000  1
]