data_[Y4Zr60O126]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.5418]
_cell_length_b [14.4750]
_cell_length_c [10.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y2Zr30O63]
_chemical_formula_sum '[Y4 Zr60 O126]'
_cell_volume [2178.9157]
_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
[
  Y  Y0  2  0.0017  0.5000  0.0003  1
  Y  Y1  2  0.4979  0.0000  0.4992  1
  Zr  Zr2  4  0.0003  0.2478  0.9969  1
  Zr  Zr3  4  0.1223  0.3782  0.7487  1
  Zr  Zr4  4  0.1239  0.3760  0.2502  1
  Zr  Zr5  4  0.1250  0.1255  0.2481  1
  Zr  Zr6  4  0.1250  0.1376  0.7385  1
  Zr  Zr7  4  0.2483  0.2483  0.9996  1
  Zr  Zr8  4  0.2505  0.2491  0.4962  1
  Zr  Zr9  4  0.3705  0.3751  0.7469  1
  Zr  Zr10  4  0.3710  0.3737  0.2510  1
  Zr  Zr11  4  0.3761  0.1231  0.7491  1
  Zr  Zr12  4  0.3780  0.1236  0.2496  1
  Zr  Zr13  4  0.4968  0.2500  0.4965  1
  Zr  Zr14  2  0.2466  0.5000  0.9976  1
  Zr  Zr15  2  0.2473  0.5000  0.5003  1
  Zr  Zr16  2  0.2479  0.0000  0.5035  1
  Zr  Zr17  2  0.2564  0.0000  0.0096  1
  Zr  Zr18  2  0.4890  0.5000  0.0117  1
  Zr  Zr19  2  0.4964  0.5000  0.4989  1
  O  O20  4  0.0018  0.3725  0.1417  1
  O  O21  4  0.0166  0.1192  0.8937  1
  O  O22  4  0.1195  0.2486  0.6026  1
  O  O23  4  0.1207  0.2418  0.1010  1
  O  O24  4  0.1326  0.2493  0.3516  1
  O  O25  4  0.1336  0.2552  0.8529  1
  O  O26  4  0.2324  0.1124  0.8899  1
  O  O27  4  0.2464  0.1202  0.3951  1
  O  O28  4  0.2476  0.3618  0.1449  1
  O  O29  4  0.2482  0.3672  0.6450  1
  O  O30  4  0.2508  0.3793  0.3946  1
  O  O31  4  0.2516  0.1374  0.6424  1
  O  O32  4  0.2517  0.1289  0.1442  1
  O  O33  4  0.2526  0.3790  0.8954  1
  O  O34  4  0.3660  0.2492  0.3536  1
  O  O35  4  0.3664  0.2499  0.8530  1
  O  O36  4  0.3779  0.2534  0.6024  1
  O  O37  4  0.3784  0.2510  0.1009  1
  O  O38  4  0.4959  0.3828  0.1479  1
  O  O39  4  0.4980  0.1239  0.6431  1
  O  O40  4  0.4980  0.3814  0.6440  1
  O  O41  4  0.4985  0.1341  0.8853  1
  O  O42  4  0.4992  0.1333  0.3847  1
  O  O43  4  0.4993  0.3712  0.3941  1
  O  O44  2  0.1170  0.0000  0.3575  1
  O  O45  2  0.1228  0.5000  0.3564  1
  O  O46  2  0.1236  0.5000  0.8570  1
  O  O47  2  0.1256  0.0000  0.0911  1
  O  O48  2  0.1315  0.5000  0.6131  1
  O  O49  2  0.1319  0.0000  0.6325  1
  O  O50  2  0.1340  0.5000  0.1151  1
  O  O51  2  0.3640  0.0000  0.6166  1
  O  O52  2  0.3644  0.5000  0.1114  1
  O  O53  2  0.3689  0.5000  0.6069  1
  O  O54  2  0.3725  0.0000  0.1179  1
  O  O55  2  0.3741  0.0000  0.3587  1
  O  O56  2  0.3744  0.0000  0.8607  1
  O  O57  2  0.3821  0.5000  0.8575  1
  O  O58  2  0.3823  0.5000  0.3572  1
]