data_[Ca3Ge9P6S12O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  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 [8.5301]
_cell_length_b [8.5419]
_cell_length_c [22.0722]
_cell_angle_alpha [90.1625]
_cell_angle_beta [90.0126]
_cell_angle_gamma [119.8821]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaGe3P2(SO6)4]
_chemical_formula_sum '[Ca3 Ge9 P6 S12 O72]'
_cell_volume [1394.4381]
_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
[
  Ca  Ca0  1  0.0058  0.0032  0.6322  1
  Ca  Ca1  1  0.6628  0.3348  0.3060  1
  Ca  Ca2  1  0.6685  0.3333  0.8163  1
  Ge  Ge3  1  0.0005  0.0013  0.1360  1
  Ge  Ge4  1  0.0092  0.0057  0.3535  1
  Ge  Ge5  1  0.3285  0.6605  0.9874  1
  Ge  Ge6  1  0.3304  0.6620  0.4782  1
  Ge  Ge7  1  0.3352  0.6637  0.1799  1
  Ge  Ge8  1  0.3355  0.6785  0.6906  1
  Ge  Ge9  1  0.6464  0.3179  0.5197  1
  Ge  Ge10  1  0.6754  0.3287  0.0226  1
  Ge  Ge11  1  0.9993  0.0094  0.8567  1
  P  P12  1  0.0419  0.6599  0.0848  1
  P  P13  1  0.3454  0.3795  0.0842  1
  P  P14  1  0.3625  0.9543  0.5798  1
  P  P15  1  0.3659  0.3332  0.4167  1
  P  P16  1  0.6172  0.9561  0.0843  1
  P  P17  1  0.9713  0.3374  0.9205  1
  S  S18  1  0.0223  0.7271  0.7513  1
  S  S19  1  0.0276  0.2929  0.2449  1
  S  S20  1  0.0311  0.4021  0.5794  1
  S  S21  1  0.2649  0.9710  0.2451  1
  S  S22  1  0.2792  0.3070  0.7494  1
  S  S23  1  0.3604  0.0260  0.9212  1
  S  S24  1  0.5956  0.6337  0.5806  1
  S  S25  1  0.6666  0.6398  0.9213  1
  S  S26  1  0.6707  0.0308  0.4168  1
  S  S27  1  0.6995  0.9761  0.7500  1
  S  S28  1  0.7123  0.7393  0.2456  1
  S  S29  1  0.9648  0.6361  0.4174  1
  O  O30  1  0.0012  0.8087  0.6974  1
  O  O31  1  0.0186  0.8268  0.0942  1
  O  O32  1  0.0472  0.8379  0.8090  1
  O  O33  1  0.0571  0.2112  0.3018  1
  O  O34  1  0.1156  0.5098  0.6352  1
  O  O35  1  0.1201  0.6109  0.1413  1
  O  O36  1  0.1449  0.4811  0.5245  1
  O  O37  1  0.1544  0.6745  0.4278  1
  O  O38  1  0.1566  0.9431  0.3030  1
  O  O39  1  0.1593  0.4966  0.9367  1
  O  O40  1  0.1679  0.2226  0.8068  1
  O  O41  1  0.1716  0.7098  0.0313  1
  O  O42  1  0.1746  0.0038  0.9148  1
  O  O43  1  0.1773  0.1901  0.0937  1
  O  O44  1  0.1775  0.1576  0.4084  1
  O  O45  1  0.1784  0.0031  0.1924  1
  O  O46  1  0.2004  0.1997  0.6959  1
  O  O47  1  0.2022  0.4672  0.2400  1
  O  O48  1  0.2037  0.7315  0.7481  1
  O  O49  1  0.2050  0.9827  0.5796  1
  O  O50  1  0.2647  0.7967  0.2400  1
  O  O51  1  0.2680  0.4797  0.7437  1
  O  O52  1  0.2959  0.4624  0.0317  1
  O  O53  1  0.3226  0.4862  0.4305  1
  O  O54  1  0.3406  0.8469  0.9344  1
  O  O55  1  0.3459  0.8420  0.5229  1
  O  O56  1  0.3908  0.8685  0.6390  1
  O  O57  1  0.3930  0.5040  0.1417  1
  O  O58  1  0.4447  0.1240  0.2496  1
  O  O59  1  0.4452  0.1545  0.9739  1
  O  O60  1  0.4522  0.2865  0.4730  1
  O  O61  1  0.4612  0.0890  0.8658  1
  O  O62  1  0.4638  0.3496  0.7577  1
  O  O63  1  0.4807  0.3822  0.3616  1
  O  O64  1  0.4839  0.6051  0.6359  1
  O  O65  1  0.4942  0.8780  0.1417  1
  O  O66  1  0.5107  0.6503  0.5241  1
  O  O67  1  0.5109  0.3594  0.0717  1
  O  O68  1  0.5113  0.6685  0.9341  1
  O  O69  1  0.5199  0.8434  0.4274  1
  O  O70  1  0.5266  0.7920  0.7466  1
  O  O71  1  0.5338  0.8272  0.0307  1
  O  O72  1  0.5349  0.7347  0.2412  1
  O  O73  1  0.5461  0.1358  0.5742  1
  O  O74  1  0.6021  0.4618  0.5762  1
  O  O75  1  0.6233  0.5355  0.8662  1
  O  O76  1  0.6293  0.0994  0.3632  1
  O  O77  1  0.6340  0.1414  0.0748  1
  O  O78  1  0.6547  0.1171  0.7565  1
  O  O79  1  0.6920  0.5621  0.2496  1
  O  O80  1  0.7058  0.5542  0.9742  1
  O  O81  1  0.7129  0.1540  0.4709  1
  O  O82  1  0.7733  0.7886  0.5827  1
  O  O83  1  0.7853  0.9539  0.8080  1
  O  O84  1  0.7939  0.8502  0.3029  1
  O  O85  1  0.8050  0.9996  0.6965  1
  O  O86  1  0.8087  0.9806  0.0926  1
  O  O87  1  0.8245  0.8253  0.1916  1
  O  O88  1  0.8329  0.8222  0.9142  1
  O  O89  1  0.8338  0.2901  0.9754  1
  O  O90  1  0.8387  0.0172  0.4096  1
  O  O91  1  0.8458  0.5548  0.4712  1
  O  O92  1  0.8552  0.4944  0.0741  1
  O  O93  1  0.8611  0.4108  0.5714  1
  O  O94  1  0.8737  0.3184  0.2505  1
  O  O95  1  0.8768  0.5443  0.7576  1
  O  O96  1  0.8996  0.5270  0.3633  1
  O  O97  1  0.9095  0.3825  0.8637  1
  O  O98  1  0.9768  0.8171  0.4097  1
  O  O99  1  0.9899  0.1635  0.9131  1
  O  O100  1  0.9936  0.2188  0.5818  1
  O  O101  1  0.9960  0.1783  0.1908  1
]