data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.23
_cell_length_c   10.3
_cell_angle_alpha   90.34
_cell_angle_beta   91.46
_cell_angle_gamma   119.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2(BO3)2
_chemical_formula_sum   'Li2 Fe4 B4 O12'
_cell_volume   245.4
_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  0.65  0.83  0.71  1.0
  Li  Li1  1  0.67  0.41  0.43  1.0
  Fe  Fe2  1  0.42  0.96  0.77  1.0
  Fe  Fe3  1  0.62  1.0  0.4  1.0
  Fe  Fe4  1  0.76  0.37  0.18  1.0
  Fe  Fe5  1  0.22  0.36  0.47  1.0
  B  B6  1  0.32  0.51  0.29  1.0
  B  B7  1  0.35  0.92  0.01  1.0
  B  B8  1  0.06  0.42  0.46  1.0
  B  B9  1  0.11  0.87  0.89  1.0
  O  O10  1  0.85  0.18  0.47  1.0
  O  O11  1  0.54  0.44  0.91  1.0
  O  O12  1  0.47  0.63  0.87  1.0
  O  O13  1  0.47  0.42  0.65  1.0
  O  O14  1  0.96  0.8  0.75  1.0
  O  O15  1  0.62  0.42  0.03  1.0
  O  O16  1  0.88  0.02  0.53  1.0
  O  O17  1  0.44  0.54  0.05  1.0
  O  O18  1  0.42  0.41  0.75  1.0
  O  O19  1  0.87  0.72  0.49  1.0
  O  O20  1  0.75  0.99  0.36  1.0
  O  O21  1  0.42  0.22  0.14  1.0

data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.23
_cell_length_c   10.3
_cell_angle_alpha   90.34
_cell_angle_beta   91.46
_cell_angle_gamma   119.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2(BO3)2
_chemical_formula_sum   'Li2 Fe4 B4 O12'
_cell_volume   245.4
_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  0.65  0.83  0.71  1.0
  Li  Li1  1  0.67  0.41  0.43  1.0
  Fe  Fe2  1  0.22  0.36  0.47  1.0
  Fe  Fe3  1  0.42  0.96  0.77  1.0
  Fe  Fe4  1  0.62  1.0  0.4  1.0
  Fe  Fe5  1  0.76  0.37  0.18  1.0
  B  B6  1  0.06  0.42  0.46  1.0
  B  B7  1  0.11  0.87  0.89  1.0
  B  B8  1  0.32  0.51  0.29  1.0
  B  B9  1  0.35  0.92  0.01  1.0
  O  O10  1  0.42  0.22  0.14  1.0
  O  O11  1  0.42  0.41  0.75  1.0
  O  O12  1  0.44  0.54  0.05  1.0
  O  O13  1  0.47  0.63  0.87  1.0
  O  O14  1  0.47  0.42  0.65  1.0
  O  O15  1  0.54  0.44  0.91  1.0
  O  O16  1  0.62  0.42  0.03  1.0
  O  O17  1  0.75  0.99  0.36  1.0
  O  O18  1  0.85  0.18  0.47  1.0
  O  O19  1  0.87  0.72  0.49  1.0
  O  O20  1  0.88  0.02  0.53  1.0
  O  O21  1  0.96  0.8  0.75  1.0

Li Li Fe Fe Fe Fe B B B B O O O O O O O O O O O O
Li Li Fe Fe Fe Fe B B B B O O O O O O O O O O O O 0 18 o o o 0 12 o o o 0 2 o o o 0 13 o o o 0 14 o o o 1 10 o o o 1 19 o o o 1 6 o o o 2 14 - o o 2 9 o o o 2 12 o o o 3 20 o o o 3 6 o o o 3 10 o + o 4 21 o o o 4 15 o o o 5 8 o o o 5 6 o o o 6 8 o o o 6 21 o o o 6 17 o o o 6 20 o o o 7 9 o o - 7 21 o + o 8 10 - o o 9 14 - o o 10 20 o - o 10 16 o o o 11 12 o o o 11 15 o o + 11 17 o o + 13 18 o o o 15 21 o o o 15 17 o o o 16 19 o - o 17 21 o o o 
LiFe2(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one Fe(1), one O(3), one O(4), one O(5), one O(7), and one O(9) atom. The Li(1)-Fe(1) bond length is 1.76 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(4) bond length is 1.95 Å. The Li(1)-O(5) bond length is 1.71 Å. The Li(1)-O(7) bond length is 2.18 Å. The Li(1)-O(9) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one B(1), one O(10), and one O(4) atom. The Li(2)-B(1) bond length is 2.56 Å. The Li(2)-O(10) bond length is 1.58 Å. The Li(2)-O(4) bond length is 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Li(1), one B(4), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. The Fe(1)-B(4) bond length is 1.94 Å. The Fe(1)-O(2) bond length is 2.70 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.66 Å. The Fe(1)-O(5) bond length is 2.15 Å. The Fe(1)-O(9) bond length is 2.38 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one B(1), one O(1), and one O(11) atom. The Fe(2)-B(1) bond length is 2.49 Å. The Fe(2)-O(1) bond length is 1.29 Å. The Fe(2)-O(11) bond length is 0.81 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one B(1), one O(12), and one O(6) atom. The Fe(3)-B(1) bond length is 2.80 Å. The Fe(3)-O(12) bond length is 1.64 Å. The Fe(3)-O(6) bond length is 1.81 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one B(1), one B(3), one O(4), and one O(7) atom. The Fe(4)-B(1) bond length is 1.99 Å. The Fe(4)-B(3) bond length is 1.02 Å. The Fe(4)-O(4) bond length is 2.18 Å. The Fe(4)-O(7) bond length is 1.92 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Li(2), one Fe(2), one Fe(3), one Fe(4), and one B(3) atom. The B(1)-B(3) bond length is 2.19 Å. In the second B site, B(2) is bonded in a distorted single-bond geometry to one O(12) atom. The B(2)-O(12) bond length is 1.88 Å. In the third B site, B(3) is bonded in a distorted water-like geometry to one Fe(4), one B(1), and one O(1) atom. The B(3)-O(1) bond length is 1.21 Å. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Fe(1) and one O(5) atom. The B(4)-O(5) bond length is 1.61 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(2), one B(3), and one O(7) atom. The O(1)-O(7) bond length is 1.14 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one O(3), one O(6), one O(8), and one O(9) atom. The O(2)-O(3) bond length is 1.31 Å. The O(2)-O(6) bond length is 1.29 Å. The O(2)-O(8) bond length is 1.71 Å. The O(2)-O(9) bond length is 1.76 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), one O(2), and one O(9) atom. The O(3)-O(9) bond length is 1.68 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(1), one Fe(4), and one O(9) atom. The O(4)-O(9) bond length is 1.07 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(3), one O(12), one O(2), and one O(8) atom. The O(6)-O(12) bond length is 1.59 Å. The O(6)-O(8) bond length is 1.41 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(4), one O(1), and one O(10) atom. The O(7)-O(10) bond length is 1.56 Å. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one O(2) and one O(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one O(2), one O(3), and one O(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Li(2) and one O(7) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Fe(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(3), one B(2), and one O(6) atom.