data_[Pr4Ti2Cu2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  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 [5.5451]
_cell_length_b [5.9018]
_cell_length_c [9.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2TiCuO6]
_chemical_formula_sum '[Pr4 Ti2 Cu2 O12]'
_cell_volume [249.8916]
_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  0.2644  0.5680  0.7504  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1606  0.5281  0.2518  1.0
  O  O4  4  0.2330  0.2135  0.0485  1.0
  O  O5  4  0.3337  0.6792  0.0461  1.0
]