data_[Ca4Hf2Cr2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4781]
_cell_length_b [5.5937]
_cell_length_c [9.5374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2HfCrO6]
_chemical_formula_sum '[Ca4 Hf2 Cr2 O12]'
_cell_volume [238.8589]
_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
[
  Ca  Ca0  4  0.2388  0.5449  0.7503  1
  Hf  Hf1  2  0.0000  0.0000  0.5000  1
  Cr  Cr2  2  0.5000  0.0000  0.0000  1
  O  O3  4  0.1663  0.7027  0.4528  1
  O  O4  4  0.2590  0.2162  0.4550  1
  O  O5  4  0.3450  0.5257  0.2586  1
]