data_[Nb1Fe7P12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8064]
_cell_length_b [8.8349]
_cell_length_c [12.3089]
_cell_angle_alpha [90.1273]
_cell_angle_beta [90.0002]
_cell_angle_gamma [90.1745]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbFe7(PO4)12]
_chemical_formula_sum '[Nb1 Fe7 P12 O48]'
_cell_volume [957.6712]
_cell_formula_units_Z [1]
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
[
  Nb  Nb0  1  0.7471  0.4651  0.6181  1
  Fe  Fe1  1  0.2484  0.0349  0.1188  1
  Fe  Fe2  1  0.2496  0.4646  0.8817  1
  Fe  Fe3  1  0.2506  0.9641  0.6192  1
  Fe  Fe4  1  0.2525  0.5329  0.3824  1
  Fe  Fe5  1  0.7500  0.0384  0.3807  1
  Fe  Fe6  1  0.7510  0.5376  0.1191  1
  Fe  Fe7  1  0.7521  0.9633  0.8808  1
  P  P8  1  0.0344  0.2479  0.4985  1
  P  P9  1  0.1081  0.3938  0.1442  1
  P  P10  1  0.1103  0.1064  0.8562  1
  P  P11  1  0.3850  0.6053  0.6459  1
  P  P12  1  0.3887  0.8942  0.3554  1
  P  P13  1  0.4696  0.7497  0.0004  1
  P  P14  1  0.5309  0.2505  0.0008  1
  P  P15  1  0.6102  0.1027  0.6440  1
  P  P16  1  0.6103  0.3939  0.3526  1
  P  P17  1  0.8895  0.8946  0.1448  1
  P  P18  1  0.8920  0.6094  0.8582  1
  P  P19  1  0.9687  0.7512  0.4987  1
  O  O20  1  0.0637  0.9111  0.1437  1
  O  O21  1  0.0646  0.5905  0.8615  1
  O  O22  1  0.0653  0.6545  0.4222  1
  O  O23  1  0.0658  0.8402  0.5806  1
  O  O24  1  0.1283  0.1426  0.5703  1
  O  O25  1  0.1398  0.3514  0.4340  1
  O  O26  1  0.1477  0.2746  0.8372  1
  O  O27  1  0.1478  0.2264  0.1637  1
  O  O28  1  0.1734  0.4951  0.2338  1
  O  O29  1  0.1769  0.0553  0.9658  1
  O  O30  1  0.1789  0.4464  0.0363  1
  O  O31  1  0.1827  0.0055  0.7690  1
  O  O32  1  0.3115  0.5046  0.7312  1
  O  O33  1  0.3200  0.9969  0.2686  1
  O  O34  1  0.3231  0.9399  0.4667  1
  O  O35  1  0.3291  0.5601  0.5323  1
  O  O36  1  0.3505  0.7266  0.3347  1
  O  O37  1  0.3554  0.7743  0.6645  1
  O  O38  1  0.3653  0.8520  0.0682  1
  O  O39  1  0.3711  0.6448  0.9302  1
  O  O40  1  0.4331  0.1563  0.0793  1
  O  O41  1  0.4356  0.3422  0.9195  1
  O  O42  1  0.4362  0.0922  0.6403  1
  O  O43  1  0.4376  0.4131  0.3472  1
  O  O44  1  0.5610  0.5810  0.6509  1
  O  O45  1  0.5623  0.9135  0.3579  1
  O  O46  1  0.5654  0.6583  0.0817  1
  O  O47  1  0.5674  0.8432  0.9216  1
  O  O48  1  0.6287  0.3550  0.0718  1
  O  O49  1  0.6353  0.1479  0.9332  1
  O  O50  1  0.6496  0.2273  0.3313  1
  O  O51  1  0.6521  0.2728  0.6659  1
  O  O52  1  0.6670  0.4372  0.4687  1
  O  O53  1  0.6768  0.0027  0.7326  1
  O  O54  1  0.6768  0.0590  0.5333  1
  O  O55  1  0.6893  0.4987  0.2715  1
  O  O56  1  0.8188  0.9963  0.2318  1
  O  O57  1  0.8190  0.5561  0.9640  1
  O  O58  1  0.8250  0.9427  0.0340  1
  O  O59  1  0.8271  0.5079  0.7642  1
  O  O60  1  0.8530  0.7267  0.1651  1
  O  O61  1  0.8535  0.7746  0.8334  1
  O  O62  1  0.8604  0.6469  0.5649  1
  O  O63  1  0.8692  0.8575  0.4317  1
  O  O64  1  0.9310  0.3436  0.5747  1
  O  O65  1  0.9343  0.4086  0.1385  1
  O  O66  1  0.9366  0.0894  0.8575  1
  O  O67  1  0.9377  0.1559  0.4182  1
]