data_Na3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.64
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   124.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3FeF6
_chemical_formula_sum   'Na6 Fe2 F12'
_cell_volume   230.64
_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
  Na  Na14  1  0.3  0.24  0.74  1.0
  Na  Na15  1  0.39  0.82  0.85  1.0
  Na  Na16  1  0.8  0.39  0.96  1.0
  Na  Na17  1  0.91  0.21  0.89  1.0
  Na  Na18  1  0.0  0.0  0.0  1.0
  Na  Na19  1  0.19  0.43  0.8  1.0
  Fe  Fe12  1  0.05  0.0  0.85  1.0
  Fe  Fe13  1  0.66  0.82  0.0  1.0
  F  F0  1  0.39  0.32  0.65  1.0
  F  F1  1  0.94  0.01  0.41  1.0
  F  F2  1  0.63  0.0  0.29  1.0
  F  F3  1  0.47  0.63  0.4  1.0
  F  F4  1  0.16  0.63  0.28  1.0
  F  F5  1  0.71  0.32  0.05  1.0
  F  F6  1  1.0  0.5  0.8  1.0
  F  F7  1  0.55  0.45  0.56  1.0
  F  F8  1  0.24  0.82  0.45  1.0
  F  F9  1  0.86  0.82  0.25  1.0
  F  F10  1  0.55  0.19  0.13  1.0
  F  F11  1  0.1  0.14  0.89  1.0

data_Na3FeF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.64
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3FeF6
_chemical_formula_sum   'Na6 Fe2 F12'
_cell_volume   230.64
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.02  0.79  0.11  1.0
  Na  Na2  1  0.39  0.57  0.2  1.0
  Na  Na3  1  0.54  0.18  0.15  1.0
  Na  Na4  1  0.56  0.76  0.26  1.0
  Na  Na5  1  0.85  0.61  0.04  1.0
  Fe  Fe6  1  0.2  0.0  0.15  1.0
  Fe  Fe7  1  0.66  0.18  -0.0  1.0
  F  F8  1  0.07  0.37  0.6  1.0
  F  F9  1  0.2  0.5  0.2  1.0
  F  F10  1  0.21  0.86  0.11  1.0
  F  F11  1  0.34  1.0  0.71  1.0
  F  F12  1  0.42  0.81  0.87  1.0
  F  F13  1  0.53  0.99  0.59  1.0
  F  F14  1  0.61  0.18  0.75  1.0
  F  F15  1  0.67  0.68  0.95  1.0
  F  F16  1  0.74  0.68  0.35  1.0
  F  F17  1  0.8  0.18  0.55  1.0
  F  F18  1  0.88  0.37  0.72  1.0
  F  F19  1  0.99  0.55  0.44  1.0

Na Na Na Na Na Na Fe Fe F F F F F F F F F F F F