data_[Zr2Sc6O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5856]
_cell_length_b [3.1486]
_cell_length_c [8.8016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrSc3O6]
_chemical_formula_sum '[Zr2 Sc6 O12]'
_cell_volume [227.4790]
_cell_formula_units_Z [2]
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  2  0.0489  0.7500  0.6921  1.0
  Sc  Sc1  2  0.1696  0.7500  0.0834  1.0
  Sc  Sc2  2  0.3221  0.2500  0.4908  1.0
  Sc  Sc3  2  0.4327  0.7500  0.8311  1.0
  O  O4  2  0.0788  0.2500  0.9078  1.0
  O  O5  2  0.1149  0.7500  0.4649  1.0
  O  O6  2  0.1874  0.2500  0.2467  1.0
  O  O7  2  0.2617  0.2500  0.7238  1.0
  O  O8  2  0.4035  0.7500  0.0667  1.0
  O  O9  2  0.4672  0.7500  0.6067  1.0
]