data_[Ca2Zr2Si4O14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9136]
_cell_length_b [8.7977]
_cell_length_c [4.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaZrSi2O7]
_chemical_formula_sum '[Ca2 Zr2 Si4 O14]'
_cell_volume [282.6774]
_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  0.7046  0.5000  1.0
  Zr  Zr1  2  0.0000  0.3155  0.5000  1.0
  Si  Si2  4  0.2124  0.9927  0.9167  1.0
  O  O3  4  0.1241  0.4992  0.7825  1.0
  O  O4  4  0.1901  0.1536  0.7364  1.0
  O  O5  4  0.2378  0.3541  0.2907  1.0
  O  O6  2  0.0000  0.9415  0.0000  1.0
]