data_LiFe5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.38
_cell_angle_alpha   120.05
_cell_angle_beta   120.05
_cell_angle_gamma   59.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe5O3F5
_chemical_formula_sum   'Li1 Fe5 O3 F5'
_cell_volume   176.32
_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  0.49  0.0  0.54  1.0
  Fe  Fe1  1  0.63  0.47  0.03  1.0
  Fe  Fe2  1  0.02  0.0  0.87  1.0
  Fe  Fe3  1  0.37  0.0  0.95  1.0
  Fe  Fe4  1  0.23  0.0  0.16  1.0
  Fe  Fe5  1  0.63  0.53  0.03  1.0
  O  O6  1  0.67  0.0  0.91  1.0
  O  O7  1  0.12  0.0  0.92  1.0
  O  O8  1  0.96  0.0  0.25  1.0
  F  F9  1  0.47  0.53  0.33  1.0
  F  F10  1  0.34  0.55  0.58  1.0
  F  F11  1  0.34  0.45  0.58  1.0
  F  F12  1  0.89  0.0  0.67  1.0
  F  F13  1  0.47  0.47  0.33  1.0

data_LiFe5O3F5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.24
_cell_length_b   6.26
_cell_length_c   6.31
_cell_angle_alpha   60.97
_cell_angle_beta   60.38
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe5O3F5
_chemical_formula_sum   'Li1 Fe5 O3 F5'
_cell_volume   176.32
_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  0.94  0.54  1.0
  Fe  Fe1  1  0.0  0.07  0.16  1.0
  Fe  Fe2  1  0.0  0.15  0.87  1.0
  Fe  Fe3  1  0.0  0.41  0.95  1.0
  Fe  Fe4  1  0.47  0.13  0.03  1.0
  Fe  Fe5  1  0.53  0.08  0.03  1.0
  O  O6  1  0.0  0.2  0.92  1.0
  O  O7  1  0.0  0.72  0.25  1.0
  O  O8  1  0.0  0.77  0.91  1.0
  F  F9  1  0.0  0.22  0.67  1.0
  F  F10  1  0.45  0.32  0.58  1.0
  F  F11  1  0.47  0.67  0.33  1.0
  F  F12  1  0.53  0.6  0.33  1.0
  F  F13  1  0.55  0.22  0.58  1.0

Li Fe Fe Fe Fe Fe O O O F F F F F