data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.59
_cell_angle_alpha   117.46
_cell_angle_beta   117.46
_cell_angle_gamma   59.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeF3
_chemical_formula_sum   'Li2 Fe2 F6'
_cell_volume   113.16
_cell_formula_units_Z   2
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  0.33  0.72  0.83  1.0
  Li  Li1  1  0.82  0.28  0.47  1.0
  Fe  Fe2  1  0.88  0.31  0.6  1.0
  Fe  Fe3  1  0.36  0.69  0.24  1.0
  F  F4  1  0.2  0.5  0.63  1.0
  F  F5  1  0.41  0.55  0.58  1.0
  F  F6  1  0.39  0.36  0.64  1.0
  F  F7  1  0.89  0.45  0.21  1.0
  F  F8  1  0.88  0.64  0.28  1.0
  F  F9  1  0.68  0.5  0.27  1.0

data_LiFeF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.24
_cell_length_b   5.26
_cell_length_c   5.59
_cell_angle_alpha   117.46
_cell_angle_beta   90.0
_cell_angle_gamma   119.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeF3
_chemical_formula_sum   'Li2 Fe2 F6'
_cell_volume   113.16
_cell_formula_units_Z   2
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  0.28  0.95  0.17  1.0
  Li  Li1  1  0.72  0.9  0.53  1.0
  Fe  Fe2  1  0.31  0.95  0.76  1.0
  Fe  Fe3  1  0.69  0.81  0.4  1.0
  F  F4  1  0.36  0.49  0.72  1.0
  F  F5  1  0.45  0.05  0.42  1.0
  F  F6  1  0.5  0.81  0.73  1.0
  F  F7  1  0.5  0.3  0.37  1.0
  F  F8  1  0.55  0.66  0.79  1.0
  F  F9  1  0.64  0.25  0.36  1.0

Li Li Fe Fe F F F F F F
Li Li Fe Fe F F F F F F 0 6 o o o 0 4 o o o 0 5 o o o 1 2 o o o 3 9 o o o 4 6 o o o 4 5 o o o 5 6 o o o 7 8 o o o 7 9 o o o 