data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeF4
_chemical_formula_sum   'Li4 Fe2 F8'
_cell_volume   138.38
_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  0.79  0.57  1.0
  Li  Li1  1  0.45  0.79  0.24  1.0
  Li  Li2  1  0.45  0.21  0.63  1.0
  Li  Li3  1  0.45  0.21  0.3  1.0
  Fe  Fe4  1  0.45  0.34  0.4  1.0
  Fe  Fe5  1  0.45  0.66  0.47  1.0
  F  F6  1  0.0  0.0  0.94  1.0
  F  F7  1  0.0  0.0  0.0  1.0
  F  F8  1  0.45  0.65  0.4  1.0
  F  F9  1  0.45  0.86  0.17  1.0
  F  F10  1  0.45  0.86  0.77  1.0
  F  F11  1  0.45  0.35  0.47  1.0
  F  F12  1  0.45  0.14  0.1  1.0
  F  F13  1  0.45  0.14  0.7  1.0

data_Li2FeF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.04
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeF4
_chemical_formula_sum   'Li4 Fe2 F8'
_cell_volume   138.38
_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  0.21  0.66  0.24  1.0
  Li  Li1  1  0.21  0.66  0.57  1.0
  Li  Li2  1  0.79  0.24  0.3  1.0
  Li  Li3  1  0.79  0.24  0.63  1.0
  Fe  Fe4  1  0.34  0.79  0.47  1.0
  Fe  Fe5  1  0.66  0.12  0.4  1.0
  F  F6  1  0.0  0.0  0.0  1.0
  F  F7  1  0.0  0.0  0.94  1.0
  F  F8  1  0.14  0.59  0.17  1.0
  F  F9  1  0.14  0.59  0.77  1.0
  F  F10  1  0.35  0.8  0.4  1.0
  F  F11  1  0.65  0.1  0.47  1.0
  F  F12  1  0.86  0.32  0.1  1.0
  F  F13  1  0.86  0.32  0.7  1.0

Li Li Li Li Fe Fe F F F F F F F F