data_Li2MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.86
_cell_angle_alpha   118.98
_cell_angle_beta   118.98
_cell_angle_gamma   59.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgNi3O8
_chemical_formula_sum   'Li2 Mg1 Ni3 O8'
_cell_volume   135.71
_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  0.92  0.0  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.36  0.0  0.43  1.0
  Ni  Ni3  1  0.82  0.42  0.43  1.0
  Ni  Ni4  1  0.82  0.58  0.43  1.0
  Ni  Ni5  1  0.28  0.0  0.43  1.0
  O  O6  1  0.39  0.66  0.45  1.0
  O  O7  1  0.18  0.34  0.41  1.0
  O  O8  1  0.18  0.66  0.41  1.0
  O  O9  1  0.39  0.34  0.45  1.0
  O  O10  1  0.63  0.0  0.48  1.0
  O  O11  1  0.94  0.0  0.38  1.0
  O  O12  1  0.12  0.0  0.43  1.0
  O  O13  1  0.45  0.0  0.43  1.0

data_Li2MgNi3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.86
_cell_angle_alpha   118.98
_cell_angle_beta   90.0
_cell_angle_gamma   119.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgNi3O8
_chemical_formula_sum   'Li2 Mg1 Ni3 O8'
_cell_volume   135.71
_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  0.0  0.08  0.0  1.0
  Mg  Mg2  1  0.0  0.64  0.57  1.0
  Ni  Ni3  1  0.0  0.72  0.57  1.0
  Ni  Ni4  1  0.42  0.6  0.57  1.0
  Ni  Ni5  1  0.58  0.76  0.57  1.0
  O  O6  1  0.0  0.06  0.62  1.0
  O  O7  1  0.0  0.37  0.52  1.0
  O  O8  1  0.0  0.55  0.57  1.0
  O  O9  1  0.0  0.88  0.57  1.0
  O  O10  1  0.34  0.16  0.59  1.0
  O  O11  1  0.34  0.95  0.55  1.0
  O  O12  1  0.66  0.27  0.55  1.0
  O  O13  1  0.66  0.48  0.59  1.0

Li Li Mg Ni Ni Ni O O O O O O O O
Li Li Mg Ni Ni Ni O O O O O O O O 0 1 + o o 2 5 o o o 2 13 o o o 3 4 o o o 5 12 o o o 6 8 o o o 7 9 o o o 10 13 o o o 11 12 + o o 