data_[Ca16Zr40Ti16O128]
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
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [10.2536]
_cell_length_b [15.3991]
_cell_length_c [15.4196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Ca2Zr5Ti2O16]
_chemical_formula_sum '[Ca16 Zr40 Ti16 O128]'
_cell_volume [2434.6900]
_cell_formula_units_Z [8]
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  8  0.1240  0.4180  0.9184  1
  Ca  Ca1  8  0.1257  0.0832  0.5837  1
  Zr  Zr2  8  0.1089  0.2678  0.0897  1
  Zr  Zr3  8  0.1103  0.2305  0.4131  1
  Zr  Zr4  8  0.1244  0.7647  0.2658  1
  Zr  Zr5  8  0.1385  0.4128  0.2675  1
  Zr  Zr6  8  0.1432  0.0898  0.2293  1
  Ti  Ti7  8  0.1201  0.4155  0.5850  1
  Ti  Ti8  8  0.1291  0.0783  0.9214  1
  O  O9  8  0.0014  0.1402  0.8314  1
  O  O10  8  0.0037  0.1843  0.1708  1
  O  O11  8  0.0043  0.3669  0.1656  1
  O  O12  8  0.0078  0.3171  0.3310  1
  O  O13  8  0.0431  0.1711  0.9928  1
  O  O14  8  0.0452  0.3274  0.5067  1
  O  O15  8  0.2055  0.4932  0.6714  1
  O  O16  8  0.2065  0.0066  0.8277  1
  O  O17  8  0.2439  0.6700  0.6836  1
  O  O18  8  0.2443  0.1650  0.1327  1
  O  O19  8  0.2446  0.1705  0.3164  1
  O  O20  8  0.2474  0.1682  0.8606  1
  O  O21  8  0.2489  0.3207  0.0002  1
  O  O22  8  0.2495  0.4624  0.4993  1
  O  O23  4  0.0000  0.0000  0.1797  1
  O  O24  4  0.0000  0.0000  0.4609  1
  O  O25  4  0.0000  0.5000  0.0372  1
  O  O26  4  0.0000  0.5000  0.3209  1
]