data_[Pa1Ti1Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4034]
_cell_length_b [5.4197]
_cell_length_c [5.7547]
_cell_angle_alpha [61.9329]
_cell_angle_beta [89.4893]
_cell_angle_gamma [60.1133]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PaTi(FeO3)2]
_chemical_formula_sum '[Pa1 Ti1 Fe2 O6]'
_cell_volume [123.2022]
_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
[
  Pa  Pa0  1  0.8145  0.3708  0.4493  1
  Ti  Ti1  1  0.3156  0.3676  0.9523  1
  Fe  Fe2  1  0.0192  0.9606  0.0640  1
  Fe  Fe3  1  0.5197  0.9486  0.5645  1
  O  O4  1  0.1141  0.4733  0.2326  1
  O  O5  1  0.2259  0.8383  0.7517  1
  O  O6  1  0.4103  0.8849  0.2311  1
  O  O7  1  0.5945  0.1900  0.7491  1
  O  O8  1  0.7007  0.1736  0.2388  1
  O  O9  1  0.9471  0.4691  0.7515  1
]