data_[Li3Mn2Ni1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9691]
_cell_length_b [6.0179]
_cell_length_c [6.5180]
_cell_angle_alpha [102.8929]
_cell_angle_beta [102.9176]
_cell_angle_gamma [92.2731]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2NiO6]
_chemical_formula_sum '[Li3 Mn2 Ni1 O6]'
_cell_volume [110.1600]
_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  0.0386  0.4945  0.0096  1.0
  Li  Li1  1  0.3313  0.1701  0.6583  1.0
  Li  Li2  1  0.6588  0.8339  0.3347  1.0
  Mn  Mn3  1  0.3334  0.6606  0.6587  1.0
  Mn  Mn4  1  0.9839  0.0044  0.0016  1.0
  Ni  Ni5  1  0.6727  0.3337  0.3381  1.0
  O  O6  1  0.1441  0.0807  0.3088  1.0
  O  O7  1  0.1865  0.5782  0.3421  1.0
  O  O8  1  0.4680  0.7826  0.9908  1.0
  O  O9  1  0.4981  0.2181  0.9976  1.0
  O  O10  1  0.8014  0.9132  0.6844  1.0
  O  O11  1  0.8831  0.4299  0.6753  1.0
]