data_Li3NbFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.08
_cell_angle_alpha   119.63
_cell_angle_beta   119.63
_cell_angle_gamma   60.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3NbFe3O8
_chemical_formula_sum   'Li3 Nb1 Fe3 O8'
_cell_volume   160.56
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.9  0.53  0.5  1.0
  Li  Li2  1  0.9  0.47  0.5  1.0
  Nb  Nb3  1  0.26  0.0  0.5  1.0
  Fe  Fe4  1  0.53  0.0  0.5  1.0
  Fe  Fe5  1  0.63  0.47  0.0  1.0
  Fe  Fe6  1  0.63  0.53  0.0  1.0
  O  O7  1  0.18  0.0  0.89  1.0
  O  O8  1  0.89  0.0  0.71  1.0
  O  O9  1  0.28  0.63  0.29  1.0
  O  O10  1  0.88  0.0  0.1  1.0
  O  O11  1  0.28  0.37  0.29  1.0
  O  O12  1  0.17  0.0  0.28  1.0
  O  O13  1  0.78  0.37  0.7  1.0
  O  O14  1  0.78  0.63  0.7  1.0

data_Li3NbFe3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.08
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.2
_cell_angle_beta   60.37
_cell_angle_gamma   60.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3NbFe3O8
_chemical_formula_sum   'Li3 Nb1 Fe3 O8'
_cell_volume   160.56
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.5  0.1  0.47  1.0
  Li  Li2  1  0.5  0.1  0.53  1.0
  Nb  Nb3  1  0.5  0.74  0.0  1.0
  Fe  Fe4  1  0.0  0.37  0.47  1.0
  Fe  Fe5  1  0.0  0.37  0.53  1.0
  Fe  Fe6  1  0.5  0.47  0.0  1.0
  O  O7  1  0.1  0.12  0.0  1.0
  O  O8  1  0.28  0.83  0.0  1.0
  O  O9  1  0.29  0.72  0.37  1.0
  O  O10  1  0.29  0.72  0.63  1.0
  O  O11  1  0.7  0.22  0.37  1.0
  O  O12  1  0.7  0.22  0.63  1.0
  O  O13  1  0.71  0.11  0.0  1.0
  O  O14  1  0.89  0.82  0.0  1.0

Li Li Li Nb Fe Fe Fe O O O O O O O O