data_[Nd10Ti12O39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2730]
_cell_length_b [10.2913]
_cell_length_c [12.5306]
_cell_angle_alpha [66.4039]
_cell_angle_beta [73.1903]
_cell_angle_gamma [88.9261]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd10Ti12O39]
_chemical_formula_sum '[Nd10 Ti12 O39]'
_cell_volume [817.7092]
_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
[
  Nd  Nd0  1  0.1644  0.1654  0.6807  1
  Nd  Nd1  1  0.1817  0.6478  0.1710  1
  Nd  Nd2  1  0.3321  0.8324  0.3357  1
  Nd  Nd3  1  0.3616  0.8257  0.8294  1
  Nd  Nd4  1  0.5058  0.0142  0.4934  1
  Nd  Nd5  1  0.6453  0.1693  0.1490  1
  Nd  Nd6  1  0.6529  0.1705  0.6872  1
  Nd  Nd7  1  0.8405  0.8427  0.3238  1
  Nd  Nd8  1  0.9754  0.4933  0.9795  1
  Nd  Nd9  1  0.9947  0.5078  0.5091  1
  Ti  Ti10  1  0.0146  0.0003  0.9959  1
  Ti  Ti11  1  0.1565  0.1708  0.1677  1
  Ti  Ti12  1  0.1753  0.6637  0.6659  1
  Ti  Ti13  1  0.3247  0.3331  0.3364  1
  Ti  Ti14  1  0.3417  0.3398  0.8384  1
  Ti  Ti15  1  0.5040  0.9932  0.0051  1
  Ti  Ti16  1  0.5066  0.4955  0.5000  1
  Ti  Ti17  1  0.6676  0.6647  0.6675  1
  Ti  Ti18  1  0.6781  0.6640  0.1665  1
  Ti  Ti19  1  0.8331  0.3265  0.3304  1
  Ti  Ti20  1  0.8341  0.8304  0.8405  1
  Ti  Ti21  1  0.9975  0.9962  0.5056  1
  O  O22  1  0.0204  0.9447  0.8602  1
  O  O23  1  0.0680  0.7142  0.8182  1
  O  O24  1  0.0780  0.4082  0.3321  1
  O  O25  1  0.0841  0.0058  0.3304  1
  O  O26  1  0.0860  0.6954  0.3350  1
  O  O27  1  0.1242  0.1790  0.8717  1
  O  O28  1  0.1494  0.4785  0.7947  1
  O  O29  1  0.1869  0.8645  0.5322  1
  O  O30  1  0.2225  0.1421  0.4719  1
  O  O31  1  0.2232  0.3329  0.0007  1
  O  O32  1  0.2475  0.8946  0.0020  1
  O  O33  1  0.2895  0.3891  0.4831  1
  O  O34  1  0.2900  0.6149  0.5317  1
  O  O35  1  0.3359  0.2600  0.2115  1
  O  O36  1  0.3738  0.0599  0.1288  1
  O  O37  1  0.4149  0.3381  0.6694  1
  O  O38  1  0.4201  0.7549  0.6619  1
  O  O39  1  0.4207  0.0441  0.6768  1
  O  O40  1  0.4481  0.5206  0.2155  1
  O  O41  1  0.4790  0.8027  0.1390  1
  O  O42  1  0.5023  0.1841  0.8731  1
  O  O43  1  0.5386  0.4859  0.7848  1
  O  O44  1  0.5794  0.2683  0.3381  1
  O  O45  1  0.5839  0.9767  0.3176  1
  O  O46  1  0.5858  0.6506  0.3366  1
  O  O47  1  0.6173  0.9416  0.8663  1
  O  O48  1  0.6730  0.7438  0.7831  1
  O  O49  1  0.6864  0.6120  0.5295  1
  O  O50  1  0.7257  0.3855  0.4806  1
  O  O51  1  0.7394  0.0530  0.0126  1
  O  O52  1  0.7493  0.6818  0.9964  1
  O  O53  1  0.7842  0.8699  0.5248  1
  O  O54  1  0.8236  0.1478  0.4545  1
  O  O55  1  0.8816  0.7995  0.1414  1
  O  O56  1  0.8816  0.5278  0.1762  1
  O  O57  1  0.9140  0.0169  0.6626  1
  O  O58  1  0.9220  0.2700  0.1926  1
  O  O59  1  0.9282  0.6136  0.6527  1
  O  O60  1  0.9831  0.0545  0.1313  1
]