data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83
_cell_length_b   8.6
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeF6
_chemical_formula_sum   'Li12 Fe4 F24'
_cell_volume   429.11
_cell_formula_units_Z   4
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  0.79  0.68  0.55  1.0
  Li  Li1  1  0.59  0.27  0.04  1.0
  Li  Li2  1  0.39  0.19  0.53  1.0
  Li  Li3  1  0.35  0.89  0.07  1.0
  Li  Li4  1  0.15  0.57  0.5  1.0
  Li  Li5  1  0.95  0.38  0.01  1.0
  Li  Li6  1  0.87  0.21  0.55  1.0
  Li  Li7  1  0.68  0.03  0.04  1.0
  Li  Li8  1  0.48  0.7  0.53  1.0
  Li  Li9  1  0.44  0.4  0.07  1.0
  Li  Li10  1  0.23  0.33  0.5  1.0
  Li  Li11  1  0.04  0.91  0.01  1.0
  Fe  Fe12  1  0.57  0.53  0.0  1.0
  Fe  Fe13  1  0.17  0.23  0.54  1.0
  Fe  Fe14  1  0.66  0.37  0.0  1.0
  Fe  Fe15  1  0.26  0.07  0.54  1.0
  F  F16  1  0.74  0.86  0.91  1.0
  F  F17  1  0.61  0.49  0.43  1.0
  F  F18  1  0.59  0.08  0.8  1.0
  F  F19  1  0.6  0.09  0.34  1.0
  F  F20  1  0.48  0.61  0.61  1.0
  F  F21  1  0.38  0.26  0.14  1.0
  F  F22  1  0.36  0.96  0.6  1.0
  F  F23  1  0.26  0.31  0.15  1.0
  F  F24  1  0.14  0.79  0.8  1.0
  F  F25  1  0.16  0.78  0.34  1.0
  F  F26  1  0.13  0.19  0.89  1.0
  F  F27  1  0.0  0.56  0.45  1.0
  F  F28  1  0.83  0.03  0.91  1.0
  F  F29  1  0.7  0.4  0.43  1.0
  F  F30  1  0.67  0.81  0.8  1.0
  F  F31  1  0.69  0.8  0.34  1.0
  F  F32  1  0.57  0.29  0.61  1.0
  F  F33  1  0.47  0.63  0.14  1.0
  F  F34  1  0.45  0.34  0.6  1.0
  F  F35  1  0.35  0.99  0.15  1.0
  F  F36  1  0.23  0.51  0.8  1.0
  F  F37  1  0.24  0.52  0.34  1.0
  F  F38  1  0.21  0.11  0.89  1.0
  F  F39  1  0.09  0.73  0.45  1.0

data_Li3FeF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   8.6
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeF6
_chemical_formula_sum   'Li12 Fe4 F24'
_cell_volume   429.11
_cell_formula_units_Z   4
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  0.32  0.21  1.0
  Li  Li1  1  0.45  0.79  0.13  1.0
  Li  Li2  1  0.47  0.3  0.52  1.0
  Li  Li3  1  0.47  0.81  0.61  1.0
  Li  Li4  1  0.5  0.43  0.85  1.0
  Li  Li5  1  0.5  0.67  0.77  1.0
  Li  Li6  1  0.93  0.11  0.65  1.0
  Li  Li7  1  0.93  0.6  0.56  1.0
  Li  Li8  1  0.96  0.73  0.41  1.0
  Li  Li9  1  0.96  0.97  0.32  1.0
  Li  Li10  1  0.99  0.09  0.96  1.0
  Li  Li11  1  0.99  0.62  0.05  1.0
  Fe  Fe12  1  0.46  0.77  0.83  1.0
  Fe  Fe13  1  0.46  0.93  0.74  1.0
  Fe  Fe14  1  1.0  0.47  0.43  1.0
  Fe  Fe15  1  1.0  0.63  0.34  1.0
  F  F16  1  0.09  0.14  0.26  1.0
  F  F17  1  0.09  0.97  0.17  1.0
  F  F18  1  0.11  0.81  0.87  1.0
  F  F19  1  0.11  0.89  0.79  1.0
  F  F20  1  0.2  0.19  0.33  1.0
  F  F21  1  0.2  0.92  0.41  1.0
  F  F22  1  0.2  0.21  0.86  1.0
  F  F23  1  0.2  0.49  0.77  1.0
  F  F24  1  0.39  0.39  0.52  1.0
  F  F25  1  0.39  0.71  0.43  1.0
  F  F26  1  0.4  0.04  0.64  1.0
  F  F27  1  0.4  0.66  0.55  1.0
  F  F28  1  0.55  0.27  0.91  1.0
  F  F29  1  0.55  0.44  1.0  1.0
  F  F30  1  0.57  0.51  0.39  1.0
  F  F31  1  0.57  0.6  0.3  1.0
  F  F32  1  0.66  0.22  0.84  1.0
  F  F33  1  0.66  0.48  0.76  1.0
  F  F34  1  0.66  0.2  0.31  1.0
  F  F35  1  0.66  0.91  0.4  1.0
  F  F36  1  0.85  0.01  0.65  1.0
  F  F37  1  0.85  0.69  0.74  1.0
  F  F38  1  0.86  0.37  0.53  1.0
  F  F39  1  0.86  0.74  0.62  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe Fe Fe F F F F F F F F F F F F F F F F F F F F F F F F
Li3FeF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(12), one F(15), one F(16), and one F(2) atom. The Li(1)-F(12) bond length is 2.37 Å. The Li(1)-F(15) bond length is 2.06 Å. The Li(1)-F(16) bond length is 1.81 Å. The Li(1)-F(2) bond length is 2.46 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Fe(3), one F(17), one F(3), and one F(4) atom. The Li(2)-Fe(3) bond length is 1.08 Å. The Li(2)-F(17) bond length is 2.19 Å. The Li(2)-F(3) bond length is 1.99 Å. The Li(2)-F(4) bond length is 2.15 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one F(17), one F(19), and one F(4) atom. The Li(3)-F(17) bond length is 1.93 Å. The Li(3)-F(19) bond length is 1.39 Å. The Li(3)-F(4) bond length is 2.44 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one F(18) and one F(20) atom. The Li(4)-F(18) bond length is 2.55 Å. The Li(4)-F(20) bond length is 0.91 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one F(12), one F(21), one F(22), and one F(24) atom. The Li(5)-F(12) bond length is 1.47 Å. The Li(5)-F(21) bond length is 1.79 Å. The Li(5)-F(22) bond length is 1.28 Å. The Li(5)-F(24) bond length is 1.58 Å. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one F(11) atom. The Li(6)-F(11) bond length is 2.46 Å. In the seventh Li site, Li(7) is bonded in a distorted bent 120 degrees geometry to one F(13) and one F(14) atom. The Li(7)-F(13) bond length is 2.46 Å. The Li(7)-F(14) bond length is 2.46 Å. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one F(1), one F(13), one F(16), one F(3), and one F(4) atom. The Li(8)-F(1) bond length is 1.68 Å. The Li(8)-F(13) bond length is 1.58 Å. The Li(8)-F(16) bond length is 2.48 Å. The Li(8)-F(3) bond length is 1.56 Å. The Li(8)-F(4) bond length is 1.79 Å. In the ninth Li site, Li(9) is bonded in a distorted single-bond geometry to one F(16), one F(18), and one F(5) atom. The Li(9)-F(16) bond length is 2.44 Å. The Li(9)-F(18) bond length is 2.05 Å. The Li(9)-F(5) bond length is 0.91 Å. In the tenth Li site, Li(10) is bonded in a distorted single-bond geometry to one F(18) and one F(6) atom. The Li(10)-F(18) bond length is 2.04 Å. The Li(10)-F(6) bond length is 1.39 Å. In the eleventh Li site, Li(11) is bonded in a 5-coordinate geometry to one Fe(2), one F(19), one F(21), one F(22), and one F(8) atom. The Li(11)-Fe(2) bond length is 1.09 Å. The Li(11)-F(19) bond length is 2.14 Å. The Li(11)-F(21) bond length is 2.15 Å. The Li(11)-F(22) bond length is 1.79 Å. The Li(11)-F(8) bond length is 1.79 Å. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one F(10), one F(13), one F(23), and one F(9) atom. The Li(12)-F(10) bond length is 2.33 Å. The Li(12)-F(13) bond length is 2.37 Å. The Li(12)-F(23) bond length is 2.46 Å. The Li(12)-F(9) bond length is 1.81 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one F(18) and one F(2) atom. The Fe(1)-F(18) bond length is 1.55 Å. The Fe(1)-F(2) bond length is 2.24 Å. In the second Fe site, Fe(2) is bonded in a distorted bent 120 degrees geometry to one Li(11) and one F(11) atom. The Fe(2)-F(11) bond length is 1.86 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Li(2), one F(14), and one F(17) atom. The Fe(3)-F(14) bond length is 2.24 Å. The Fe(3)-F(17) bond length is 2.29 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one F(23) and one F(7) atom. The Fe(4)-F(23) bond length is 1.86 Å. The Fe(4)-F(7) bond length is 1.41 Å. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a 1-coordinate geometry to one Li(8) and one F(15) atom. The F(1)-F(15) bond length is 0.97 Å. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one F(14) atom. The F(2)-F(14) bond length is 1.13 Å. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Li(2) and one Li(8) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one Li(8) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Li(9) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to one Li(10) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one Fe(4) atom. In the eighth F site, F(8) is bonded in a 1-coordinate geometry to one Li(11) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one Li(12) atom. In the tenth F site, F(10) is bonded in a distorted water-like geometry to one Li(12) and one F(24) atom. The F(10)-F(24) bond length is 0.97 Å. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(6), one Fe(2), and one F(23) atom. The F(11)-F(23) bond length is 1.13 Å. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Li(1) and one Li(5) atom. In the thirteenth F site, F(13) is bonded in a 1-coordinate geometry to one Li(12), one Li(7), and one Li(8) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(7), one Fe(3), and one F(2) atom. In the fifteenth F site, F(15) is bonded in a distorted water-like geometry to one Li(1) and one F(1) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one Li(9) atom. In the seventeenth F site, F(17) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(3), and one F(19) atom. The F(17)-F(19) bond length is 1.25 Å. In the eighteenth F site, F(18) is bonded in a 4-coordinate geometry to one Li(10), one Li(4), one Li(9), and one Fe(1) atom. In the nineteenth F site, F(19) is bonded in a single-bond geometry to one Li(11), one Li(3), and one F(17) atom. In the twentieth F site, F(20) is bonded in a single-bond geometry to one Li(4) atom. In the twenty-first F site, F(21) is bonded in a 2-coordinate geometry to one Li(11) and one Li(5) atom. In the twenty-second F site, F(22) is bonded in a distorted L-shaped geometry to one Li(11) and one Li(5) atom. In the twenty-third F site, F(23) is bonded in a 3-coordinate geometry to one Li(12), one Fe(4), and one F(11) atom. In the twenty-fourth F site, F(24) is bonded in a distorted single-bond geometry to one Li(5) and one F(10) atom.