data_[Zr9Zn3P6S12O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9251]
_cell_length_b [8.9392]
_cell_length_c [22.9966]
_cell_angle_alpha [89.9353]
_cell_angle_beta [89.9255]
_cell_angle_gamma [60.1139]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr3ZnP2(SO6)4]
_chemical_formula_sum '[Zr9 Zn3 P6 S12 O72]'
_cell_volume [1590.7562]
_cell_formula_units_Z [3]
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
[
  Zr  Zr0  1  0.0006  0.0002  0.8588  1
  Zr  Zr1  1  0.3274  0.3313  0.9768  1
  Zr  Zr2  1  0.3468  0.3261  0.4761  1
  Zr  Zr3  1  0.6655  0.6666  0.8140  1
  Zr  Zr4  1  0.6660  0.6745  0.3086  1
  Zr  Zr5  1  0.6689  0.6664  0.5208  1
  Zr  Zr6  1  0.6724  0.6609  0.0221  1
  Zr  Zr7  1  0.9938  0.0051  0.6437  1
  Zr  Zr8  1  0.9996  0.0062  0.1445  1
  Zn  Zn9  1  0.3250  0.3352  0.1859  1
  Zn  Zn10  1  0.3398  0.3359  0.6859  1
  Zn  Zn11  1  0.9916  0.9994  0.3528  1
  P  P12  1  0.0483  0.3348  0.0857  1
  P  P13  1  0.3807  0.9534  0.9173  1
  P  P14  1  0.6171  0.3367  0.5853  1
  P  P15  1  0.6643  0.3789  0.9170  1
  P  P16  1  0.6758  0.9529  0.4155  1
  P  P17  1  0.9548  0.6660  0.9167  1
  S  S18  1  0.0057  0.2902  0.7493  1
  S  S19  1  0.0084  0.7075  0.2505  1
  S  S20  1  0.0475  0.6187  0.5845  1
  S  S21  1  0.2845  0.0072  0.2514  1
  S  S22  1  0.2888  0.7064  0.7493  1
  S  S23  1  0.3335  0.6198  0.0850  1
  S  S24  1  0.3342  0.0461  0.5847  1
  S  S25  1  0.3723  0.6731  0.4157  1
  S  S26  1  0.6197  0.0461  0.0849  1
  S  S27  1  0.7051  0.0046  0.7497  1
  S  S28  1  0.7055  0.2879  0.2510  1
  S  S29  1  0.9568  0.3724  0.4158  1
  O  O30  1  0.0242  0.1738  0.0933  1
  O  O31  1  0.0256  0.7952  0.5921  1
  O  O32  1  0.0283  0.1807  0.8012  1
  O  O33  1  0.0300  0.7887  0.3026  1
  O  O34  1  0.1203  0.5143  0.6364  1
  O  O35  1  0.1273  0.3651  0.1388  1
  O  O36  1  0.1274  0.3613  0.4262  1
  O  O37  1  0.1349  0.5086  0.9253  1
  O  O38  1  0.1525  0.5426  0.5313  1
  O  O39  1  0.1551  0.5356  0.2415  1
  O  O40  1  0.1570  0.3081  0.7403  1
  O  O41  1  0.1587  0.3031  0.0298  1
  O  O42  1  0.1782  0.7958  0.0923  1
  O  O43  1  0.1797  0.0237  0.5920  1
  O  O44  1  0.1800  0.7928  0.8014  1
  O  O45  1  0.1804  0.0284  0.3031  1
  O  O46  1  0.2001  0.9753  0.9066  1
  O  O47  1  0.2032  0.8231  0.4084  1
  O  O48  1  0.2064  0.8210  0.6975  1
  O  O49  1  0.2080  0.9702  0.1984  1
  O  O50  1  0.3023  0.1535  0.5315  1
  O  O51  1  0.3043  0.5437  0.0316  1
  O  O52  1  0.3064  0.5370  0.7418  1
  O  O53  1  0.3118  0.1525  0.2416  1
  O  O54  1  0.3574  0.5146  0.4253  1
  O  O55  1  0.3600  0.1334  0.9250  1
  O  O56  1  0.3633  0.1212  0.6364  1
  O  O57  1  0.3647  0.5144  0.1365  1
  O  O58  1  0.4587  0.6934  0.4687  1
  O  O59  1  0.4601  0.8446  0.2583  1
  O  O60  1  0.4611  0.6931  0.7573  1
  O  O61  1  0.4622  0.8405  0.9709  1
  O  O62  1  0.4848  0.6446  0.0751  1
  O  O63  1  0.4857  0.8709  0.5746  1
  O  O64  1  0.4882  0.6356  0.3646  1
  O  O65  1  0.4920  0.8707  0.8622  1
  O  O66  1  0.5065  0.3577  0.9265  1
  O  O67  1  0.5074  0.1305  0.4259  1
  O  O68  1  0.5077  0.3657  0.6385  1
  O  O69  1  0.5155  0.1220  0.1366  1
  O  O70  1  0.5347  0.3105  0.2403  1
  O  O71  1  0.5357  0.1548  0.7415  1
  O  O72  1  0.5367  0.3040  0.5297  1
  O  O73  1  0.5451  0.1526  0.0316  1
  O  O74  1  0.6372  0.8670  0.3630  1
  O  O75  1  0.6372  0.4914  0.8624  1
  O  O76  1  0.6421  0.8717  0.0751  1
  O  O77  1  0.6444  0.4915  0.5724  1
  O  O78  1  0.6925  0.4622  0.2591  1
  O  O79  1  0.6927  0.8413  0.4701  1
  O  O80  1  0.6935  0.8453  0.7573  1
  O  O81  1  0.6973  0.4616  0.9704  1
  O  O82  1  0.7883  0.1824  0.3024  1
  O  O83  1  0.7920  0.0278  0.8013  1
  O  O84  1  0.7971  0.0235  0.0922  1
  O  O85  1  0.8011  0.1748  0.5932  1
  O  O86  1  0.8208  0.2085  0.1981  1
  O  O87  1  0.8209  0.9721  0.6977  1
  O  O88  1  0.8250  0.2003  0.9065  1
  O  O89  1  0.8301  0.9762  0.4075  1
  O  O90  1  0.8407  0.6985  0.9705  1
  O  O91  1  0.8465  0.4608  0.7572  1
  O  O92  1  0.8468  0.6917  0.2585  1
  O  O93  1  0.8470  0.4582  0.4687  1
  O  O94  1  0.8655  0.4903  0.0741  1
  O  O95  1  0.8707  0.6433  0.5749  1
  O  O96  1  0.8712  0.6369  0.8622  1
  O  O97  1  0.8747  0.4875  0.3647  1
  O  O98  1  0.9705  0.8210  0.1980  1
  O  O99  1  0.9731  0.2065  0.6975  1
  O  O100  1  0.9748  0.8256  0.9066  1
  O  O101  1  0.9762  0.2028  0.4085  1
]