data_Li3Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.96
_cell_angle_alpha   119.67
_cell_angle_beta   119.67
_cell_angle_gamma   59.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3FeO8
_chemical_formula_sum   'Li3 Cr3 Fe1 O8'
_cell_volume   149.27
_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  0.57  0.48  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.57  0.52  0.0  1.0
  Cr  Cr3  1  0.3  0.0  0.45  1.0
  Cr  Cr4  1  0.87  0.48  0.45  1.0
  Cr  Cr5  1  0.87  0.52  0.45  1.0
  Fe  Fe6  1  0.44  0.0  0.45  1.0
  O  O7  1  0.96  0.0  0.5  1.0
  O  O8  1  0.26  0.56  0.4  1.0
  O  O9  1  0.26  0.44  0.4  1.0
  O  O10  1  0.73  0.0  0.35  1.0
  O  O11  1  0.15  0.0  0.54  1.0
  O  O12  1  0.62  0.56  0.49  1.0
  O  O13  1  0.62  0.44  0.49  1.0
  O  O14  1  0.92  0.0  0.39  1.0

data_Li3Cr3FeO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.93
_cell_length_b   5.94
_cell_length_c   5.96
_cell_angle_alpha   119.67
_cell_angle_beta   90.0
_cell_angle_gamma   119.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3FeO8
_chemical_formula_sum   'Li3 Cr3 Fe1 O8'
_cell_volume   149.27
_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  0.48  0.91  -0.0  1.0
  Li  Li2  1  0.52  0.95  -0.0  1.0
  Cr  Cr3  1  0.0  0.7  0.55  1.0
  Cr  Cr4  1  0.48  0.62  0.55  1.0
  Cr  Cr5  1  0.52  0.65  0.55  1.0
  Fe  Fe6  1  0.0  0.56  0.55  1.0
  O  O7  1  0.0  0.04  0.5  1.0
  O  O8  1  0.0  0.08  0.61  1.0
  O  O9  1  0.0  0.27  0.65  1.0
  O  O10  1  0.0  0.85  0.46  1.0
  O  O11  1  0.44  0.17  0.6  1.0
  O  O12  1  0.44  0.82  0.51  1.0
  O  O13  1  0.56  0.3  0.6  1.0
  O  O14  1  0.56  0.95  0.51  1.0

Li Li Li Cr Cr Cr Fe O O O O O O O O
Li Li Li Cr Cr Cr Fe O O O O O O O O 0 2 o o o 0 1 + o o 0 1 o + o 1 5 - - - 1 5 - o o 1 4 - - - 1 4 - o o 1 7 - o - 1 7 - o o 1 2 - o o 1 2 o - o 1 14 - o o 1 10 - o o 1 11 o o - 1 11 o o o 1 9 o o o 1 6 o o o 1 3 o o o 3 6 o o o 4 5 o o o 7 14 o o o 7 10 o o o 7 11 + o o 8 9 o o o 10 14 o o o 11 14 - o o 12 13 o o o 