data_[Ca10Ti6Nb2Al2Si10O50]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4894]
_cell_length_b [7.1264]
_cell_length_c [25.1899]
_cell_angle_alpha [84.5263]
_cell_angle_beta [85.9171]
_cell_angle_gamma [76.0334]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5Ti3NbAl(SiO5)5]
_chemical_formula_sum '[Ca10 Ti6 Nb2 Al2 Si10 O50]'
_cell_volume [950.7517]
_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
[
  Ca  Ca0  2  0.0391  0.3135  0.0652  1
  Ca  Ca1  2  0.1569  0.1044  0.3330  1
  Ca  Ca2  2  0.2471  0.6927  0.4682  1
  Ca  Ca3  2  0.3577  0.4881  0.7332  1
  Ca  Ca4  2  0.4372  0.1174  0.8659  1
  Ti  Ti5  2  0.1008  0.2020  0.1987  1
  Ti  Ti6  2  0.1037  0.6999  0.2005  1
  Ti  Ti7  1  0.5000  0.0000  0.0000  1
  Ti  Ti8  1  0.5000  0.5000  0.0000  1
  Nb  Nb9  2  0.2962  0.1016  0.5996  1
  Al  Al10  2  0.2999  0.5990  0.6011  1
  Si  Si11  2  0.0544  0.8122  0.0640  1
  Si  Si12  2  0.1531  0.5785  0.3363  1
  Si  Si13  2  0.2474  0.2236  0.4615  1
  Si  Si14  2  0.3453  0.9852  0.7377  1
  Si  Si15  2  0.4531  0.6119  0.8642  1
  O  O16  2  0.0019  0.7155  0.1245  1
  O  O17  2  0.0038  0.4628  0.2136  1
  O  O18  2  0.0267  0.6354  0.5518  1
  O  O19  2  0.0635  0.7593  0.3767  1
  O  O20  2  0.0647  0.5462  0.6619  1
  O  O21  2  0.1342  0.8548  0.7377  1
  O  O22  2  0.1419  0.6376  0.0229  1
  O  O23  2  0.1794  0.7590  0.8503  1
  O  O24  2  0.1967  0.1228  0.5225  1
  O  O25  2  0.1987  0.9362  0.1861  1
  O  O26  2  0.2004  0.6794  0.2757  1
  O  O27  2  0.2032  0.8578  0.6134  1
  O  O28  2  0.2197  0.0422  0.9502  1
  O  O29  2  0.2569  0.1613  0.7779  1
  O  O30  2  0.2644  0.9448  0.0627  1
  O  O31  2  0.3361  0.2564  0.1366  1
  O  O32  2  0.3381  0.0412  0.4224  1
  O  O33  2  0.3817  0.1615  0.2488  1
  O  O34  2  0.3968  0.3421  0.5868  1
  O  O35  2  0.3991  0.5145  0.9246  1
  O  O36  2  0.4015  0.0826  0.6771  1
  O  O37  2  0.4043  0.2632  0.0141  1
  O  O38  2  0.4275  0.4379  0.3503  1
  O  O39  2  0.4603  0.5618  0.1771  1
  O  O40  2  0.4654  0.3470  0.4610  1
]