data_[Pr4Sc2Cu2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3913]
_cell_length_b [5.4582]
_cell_length_c [10.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2ScCuO6]
_chemical_formula_sum '[Pr4 Sc2 Cu2 O12]'
_cell_volume [265.7393]
_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
[
  Pr  Pr0  4  0.2819  0.5430  0.7579  1.0
  Sc  Sc1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1163  0.5350  0.2205  1.0
  O  O4  4  0.3072  0.2083  0.0696  1.0
  O  O5  4  0.3544  0.7319  0.0560  1.0
]