data_Fe3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3F
_chemical_formula_sum   'Fe6 F2'
_cell_volume   98.61
_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
  Fe  Fe2  1  0.0  0.42  0.11  1.0
  Fe  Fe3  1  0.61  0.83  0.11  1.0
  Fe  Fe4  1  0.39  0.83  0.11  1.0
  Fe  Fe5  1  0.23  0.71  0.04  1.0
  Fe  Fe6  1  0.01  0.71  0.04  1.0
  Fe  Fe7  1  0.62  0.11  0.04  1.0
  F  F0  1  0.62  0.51  0.11  1.0
  F  F1  1  0.0  0.02  0.04  1.0

data_Fe3F
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe3F
_chemical_formula_sum   'Fe6 F2'
_cell_volume   98.61
_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
  Fe  Fe0  2  0.04  0.08  0.56  1.0
  Fe  Fe1  2  0.04  0.3  0.56  1.0
  Fe  Fe2  2  0.04  0.69  0.15  1.0
  F  F3  2  0.04  0.31  0.24  1.0

Fe Fe Fe Fe Fe Fe F F