data_[Zr1Sc1Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3260]
_cell_length_b [5.3463]
_cell_length_c [5.6758]
_cell_angle_alpha [117.1908]
_cell_angle_beta [90.7077]
_cell_angle_gamma [119.8165]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrSc(FeO3)2]
_chemical_formula_sum '[Zr1 Sc1 Fe2 O6]'
_cell_volume [118.5629]
_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
[
  Zr  Zr0  1  0.6923  0.3873  0.0714  1.0
  Sc  Sc1  1  0.1880  0.3765  0.5615  1.0
  Fe  Fe2  1  0.4829  0.9663  0.4479  1.0
  Fe  Fe3  1  0.9708  0.9444  0.9226  1.0
  O  O4  1  0.0995  0.4963  0.2606  1.0
  O  O5  1  0.2951  0.1707  0.7449  1.0
  O  O6  1  0.3858  0.1570  0.2498  1.0
  O  O7  1  0.5787  0.8671  0.7525  1.0
  O  O8  1  0.7675  0.8639  0.2606  1.0
  O  O9  1  0.8778  0.4473  0.7433  1.0
]