data_[Li3Nb4Cu1O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2306]
_cell_length_b [5.6212]
_cell_length_c [7.6887]
_cell_angle_alpha [84.4242]
_cell_angle_beta [89.9751]
_cell_angle_gamma [89.8628]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Nb4CuO12]
_chemical_formula_sum '[Li3 Nb4 Cu1 O12]'
_cell_volume [224.9922]
_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
[
  Li  Li0  1  0.5022  0.9400  0.2242  1.0
  Li  Li1  1  0.5026  0.9373  0.7167  1.0
  Li  Li2  1  0.9958  0.4448  0.2226  1.0
  Nb  Nb3  1  0.0013  0.0083  0.9994  1.0
  Nb  Nb4  1  0.0024  0.0123  0.4994  1.0
  Nb  Nb5  1  0.4955  0.5091  0.0104  1.0
  Nb  Nb6  1  0.4971  0.5005  0.5037  1.0
  Cu  Cu7  1  0.9976  0.5402  0.7687  1.0
  O  O8  1  0.1293  0.0403  0.7683  1.0
  O  O9  1  0.1822  0.3505  0.4539  1.0
  O  O10  1  0.1974  0.7328  0.0907  1.0
  O  O11  1  0.3087  0.2302  0.0876  1.0
  O  O12  1  0.3164  0.8520  0.4618  1.0
  O  O13  1  0.3802  0.5533  0.7692  1.0
  O  O14  1  0.6257  0.5529  0.2689  1.0
  O  O15  1  0.6813  0.8608  0.9633  1.0
  O  O16  1  0.6856  0.2237  0.5831  1.0
  O  O17  1  0.7993  0.7349  0.5863  1.0
  O  O18  1  0.8238  0.3590  0.9707  1.0
  O  O19  1  0.8755  0.0490  0.2670  1.0
]