data_[Ca2Hf2Si4O14]
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
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8962]
_cell_length_b [8.7013]
_cell_length_c [4.7201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaHfSi2O7]
_chemical_formula_sum '[Ca2 Hf2 Si4 O14]'
_cell_volume [277.3699]
_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  2  0.0000  0.2926  0.5000  1.0
  Hf  Hf1  2  0.0000  0.6832  0.5000  1.0
  Si  Si2  4  0.2119  0.0077  0.9175  1.0
  O  O3  4  0.1243  0.5010  0.7802  1.0
  O  O4  4  0.1845  0.8449  0.7379  1.0
  O  O5  4  0.2342  0.6459  0.2921  1.0
  O  O6  2  0.0000  0.0646  0.0000  1.0
]