data_[Ca4Hf2Zr2O12]
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
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6169]
_cell_length_b [5.7985]
_cell_length_c [9.8199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2HfZrO6]
_chemical_formula_sum '[Ca4 Hf2 Zr2 O12]'
_cell_volume [262.4227]
_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  0.2371  0.5497  0.7501  1
  Hf  Hf1  2  0.0000  0.0000  0.5000  1
  Zr  Zr2  2  0.5000  0.0000  0.0000  1
  O  O3  4  0.1399  0.7029  0.4436  1
  O  O4  4  0.2436  0.1991  0.4442  1
  O  O5  4  0.3537  0.5400  0.2479  1
]