data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   6.0
_cell_angle_alpha   119.55
_cell_angle_beta   119.55
_cell_angle_gamma   59.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3FeO8
_chemical_formula_sum   'Li2 Cr3 Fe1 O8'
_cell_volume   149.49
_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  0.15  0.0  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.87  0.47  0.47  1.0
  Cr  Cr3  1  0.87  0.53  0.47  1.0
  Cr  Cr4  1  0.3  0.0  0.47  1.0
  Fe  Fe5  1  0.45  0.0  0.47  1.0
  O  O6  1  0.06  0.0  0.48  1.0
  O  O7  1  0.38  0.53  0.42  1.0
  O  O8  1  0.65  0.0  0.46  1.0
  O  O9  1  0.38  0.47  0.42  1.0
  O  O10  1  0.51  0.53  0.51  1.0
  O  O11  1  0.24  0.0  0.48  1.0
  O  O12  1  0.51  0.47  0.51  1.0
  O  O13  1  0.83  0.0  0.46  1.0

data_Li2Cr3FeO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   5.93
_cell_length_c   6.0
_cell_angle_alpha   119.55
_cell_angle_beta   90.0
_cell_angle_gamma   119.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3FeO8
_chemical_formula_sum   'Li2 Cr3 Fe1 O8'
_cell_volume   149.49
_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  0.85  0.0  1.0
  Cr  Cr2  1  0.0  0.7  0.53  1.0
  Cr  Cr3  1  0.47  0.6  0.53  1.0
  Cr  Cr4  1  0.53  0.66  0.53  1.0
  Fe  Fe5  1  0.0  0.56  0.53  1.0
  O  O6  1  0.0  0.17  0.54  1.0
  O  O7  1  0.0  0.35  0.54  1.0
  O  O8  1  0.0  0.76  0.52  1.0
  O  O9  1  0.0  0.94  0.52  1.0
  O  O10  1  0.47  0.09  0.58  1.0
  O  O11  1  0.47  0.96  0.49  1.0
  O  O12  1  0.53  0.02  0.49  1.0
  O  O13  1  0.53  0.15  0.58  1.0

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