data_[Pr6Ni2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1162]
_cell_length_b [5.7443]
_cell_length_c [5.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3NiO6]
_chemical_formula_sum '[Pr6 Ni2 O12]'
_cell_volume [292.6215]
_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  0.2426  0.0000  0.7098  1
  Pr  Pr1  2  0.0000  0.0000  0.0000  1
  Ni  Ni2  2  0.0000  0.5000  0.5000  1
  O  O3  8  0.0774  0.2633  0.3528  1
  O  O4  4  0.2349  0.5000  0.8678  1
]