data_[Nd1Ta1Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4806]
_cell_length_b [5.5054]
_cell_length_c [5.8290]
_cell_angle_alpha [61.8354]
_cell_angle_beta [62.4997]
_cell_angle_gamma [60.3105]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdTa(FeO3)2]
_chemical_formula_sum '[Nd1 Ta1 Fe2 O6]'
_cell_volume [128.5942]
_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
[
  Nd  Nd0  1  0.2023  0.1875  0.4119  1.0
  Ta  Ta1  1  0.6847  0.6826  0.9471  1.0
  Fe  Fe2  1  0.4789  0.4828  0.5668  1.0
  Fe  Fe3  1  0.9837  0.9791  0.0596  1.0
  O  O4  1  0.0503  0.7622  0.7655  1.0
  O  O5  1  0.3000  0.6122  0.2472  1.0
  O  O6  1  0.4088  0.0521  0.7718  1.0
  O  O7  1  0.6248  0.8569  0.2258  1.0
  O  O8  1  0.7487  0.4282  0.7597  1.0
  O  O9  1  0.8561  0.2948  0.2294  1.0
]