data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   5.81
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   109.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeF3
_chemical_formula_sum   'Li2 Fe2 F6'
_cell_volume   122.94
_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  0.45  0.36  0.29  1.0
  Li  Li1  1  0.7  0.45  0.95  1.0
  Fe  Fe2  1  0.09  0.45  0.22  1.0
  Fe  Fe3  1  0.07  0.36  0.02  1.0
  F  F4  1  0.09  0.45  0.9  1.0
  F  F5  1  0.94  0.05  0.56  1.0
  F  F6  1  0.94  0.86  0.56  1.0
  F  F7  1  0.22  0.95  0.68  1.0
  F  F8  1  0.22  0.76  0.68  1.0
  F  F9  1  0.06  0.36  0.33  1.0

data_LiFeF3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.04
_cell_length_b   5.57
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.81
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiFeF3
_chemical_formula_sum   'Li2 Fe2 F6'
_cell_volume   122.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.33  0.55  1.0
  Fe  Fe1  2  0.49  0.4  0.45  1.0
  F  F2  2  0.36  0.94  0.14  1.0
  F  F3  2  0.36  0.94  0.95  1.0
  F  F4  2  0.49  0.71  0.45  1.0

Li Li Fe Fe F F F F F F