data_Li2Cr3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   59.31
_cell_angle_beta   59.31
_cell_angle_gamma   59.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3NiO8
_chemical_formula_sum   'Li2 Cr3 Ni1 O8'
_cell_volume   145.01
_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  0.12  1.0
  Li  Li1  1  0.0  0.0  0.47  1.0
  Cr  Cr2  1  0.53  0.85  0.43  1.0
  Cr  Cr3  1  0.0  0.31  0.43  1.0
  Cr  Cr4  1  0.47  0.85  0.43  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.0  0.0  0.1  1.0
  O  O7  1  0.39  0.07  0.35  1.0
  O  O8  1  0.0  0.85  0.35  1.0
  O  O9  1  0.61  0.07  0.35  1.0
  O  O10  1  0.39  0.93  0.25  1.0
  O  O11  1  0.0  0.15  0.25  1.0
  O  O12  1  0.61  0.93  0.25  1.0
  O  O13  1  0.0  0.0  0.5  1.0

data_Li2Cr3NiO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.93
_cell_angle_alpha   60.34
_cell_angle_beta   60.34
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3NiO8
_chemical_formula_sum   'Li2 Cr3 Ni1 O8'
_cell_volume   145.01
_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  0.53  0.47  1.0
  Li  Li1  1  0.0  0.88  0.12  1.0
  Cr  Cr2  1  0.15  0.57  0.75  1.0
  Cr  Cr3  1  0.15  0.57  0.81  1.0
  Cr  Cr4  1  0.69  0.57  0.74  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.0  0.5  0.5  1.0
  O  O7  1  0.0  0.9  0.1  1.0
  O  O8  1  0.07  0.75  0.57  1.0
  O  O9  1  0.07  0.75  0.78  1.0
  O  O10  1  0.15  0.65  0.2  1.0
  O  O11  1  0.85  0.75  0.4  1.0
  O  O12  1  0.93  0.65  0.02  1.0
  O  O13  1  0.93  0.65  0.81  1.0

Li Li Cr Cr Cr Ni O O O O O O O O