data_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   7.67
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   117.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(BO3)2
_chemical_formula_sum   'Li4 Fe2 B4 O12'
_cell_volume   214.56
_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  0.58  0.33  0.04  1.0
  Li  Li1  1  0.44  0.17  0.56  1.0
  Li  Li2  1  0.2  0.5  0.63  1.0
  Li  Li3  1  0.07  0.33  0.15  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.62  0.83  0.59  1.0
  B  B6  1  0.37  0.0  0.68  1.0
  B  B7  1  0.64  0.84  0.92  1.0
  B  B8  1  1.0  0.83  0.27  1.0
  B  B9  1  0.27  0.66  0.51  1.0
  O  O10  1  0.68  0.83  0.45  1.0
  O  O11  1  0.75  0.23  0.82  1.0
  O  O12  1  0.67  0.67  0.09  1.0
  O  O13  1  0.35  0.84  0.51  1.0
  O  O14  1  0.26  0.07  0.78  1.0
  O  O15  1  0.34  0.66  0.15  1.0
  O  O16  1  0.3  0.0  0.04  1.0
  O  O17  1  0.38  0.6  0.41  1.0
  O  O18  1  0.29  0.83  0.68  1.0
  O  O19  1  0.97  1.0  0.1  1.0
  O  O20  1  0.89  0.43  0.37  1.0
  O  O21  1  0.96  0.84  0.74  1.0

data_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.39
_cell_length_b   5.82
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(BO3)2
_chemical_formula_sum   'Li4 Fe2 B4 O12'
_cell_volume   214.56
_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  0.09  0.15  0.33  1.0
  Li  Li1  1  0.12  0.56  0.17  1.0
  Li  Li2  1  0.43  0.63  0.5  1.0
  Li  Li3  1  0.46  0.04  0.33  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.97  0.6  0.83  1.0
  B  B6  1  0.25  0.51  0.66  1.0
  B  B7  1  0.27  0.27  0.83  1.0
  B  B8  1  0.28  0.92  0.84  1.0
  B  B9  1  0.3  0.68  0.0  1.0
  O  O10  1  0.03  0.41  0.6  1.0
  O  O11  1  0.06  0.82  0.23  1.0
  O  O12  1  0.13  0.1  1.0  1.0
  O  O13  1  0.16  0.51  0.84  1.0
  O  O14  1  0.39  0.68  0.83  1.0
  O  O15  1  0.42  0.09  0.67  1.0
  O  O16  1  0.49  0.37  0.43  1.0
  O  O17  1  0.51  0.78  0.07  1.0
  O  O18  1  0.74  0.04  0.0  1.0
  O  O19  1  0.77  0.45  0.83  1.0
  O  O20  1  0.78  0.74  0.84  1.0
  O  O21  1  0.81  0.15  0.66  1.0

Li Li Li Li Fe Fe B B B B O O O O O O O O O O O O
Li Li Li Li Fe Fe B B B B O O O O O O O O O O O O 0 3 + o o 0 11 o o - 0 20 o o o 1 6 o o o 1 11 o o o 2 20 - o o 2 9 o o o 3 11 - o - 3 20 - o o 4 19 - - o 4 8 - - o 4 11 - o - 4 16 o o o 4 21 - - - 5 10 o o o 5 7 o o o 5 13 o o o 5 21 o o o 6 14 o o o 6 7 o - o 6 18 o - o 7 18 o o o 7 12 o o + 7 8 o o + 7 19 o o + 8 12 o o o 8 19 o o o 8 9 + o o 8 13 + o o 9 17 o o o 9 13 o o o 10 21 o o o 12 15 o o o 13 18 o o o 14 16 o o + 15 17 o o o 18 21 - o o 
Li2Fe(BO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted water-like geometry to one O(11) and one O(2) atom. The Li(1)-O(11) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.08 Å. In the second Li site, Li(2) is bonded in a water-like geometry to one B(1) and one O(2) atom. The Li(2)-B(1) bond length is 1.55 Å. The Li(2)-O(2) bond length is 1.74 Å. In the third Li site, Li(3) is bonded in a water-like geometry to one B(4) and one O(11) atom. The Li(3)-B(4) bond length is 1.55 Å. The Li(3)-O(11) bond length is 1.74 Å. In the fourth Li site, Li(4) is bonded in a distorted water-like geometry to one O(11) and one O(2) atom. The Li(4)-O(11) bond length is 2.08 Å. The Li(4)-O(2) bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one O(10), one O(12), one O(2), and one O(7) atom. The Fe(1)-O(10) bond length is 0.67 Å. The Fe(1)-O(12) bond length is 1.89 Å. The Fe(1)-O(2) bond length is 2.19 Å. The Fe(1)-O(7) bond length is 1.53 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(1), one O(12), and one O(4) atom. The Fe(2)-O(1) bond length is 1.04 Å. The Fe(2)-O(12) bond length is 1.62 Å. The Fe(2)-O(4) bond length is 1.33 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to one Li(2), one O(4), one O(5), and one O(9) atom. The B(1)-O(4) bond length is 1.60 Å. The B(1)-O(5) bond length is 1.14 Å. The B(1)-O(9) bond length is 1.41 Å. In the second B site, B(2) is bonded in a 2-coordinate geometry to one O(3) and one O(9) atom. The B(2)-O(3) bond length is 1.60 Å. The B(2)-O(9) bond length is 1.74 Å. In the third B site, B(3) is bonded in a 3-coordinate geometry to one O(10), one O(3), and one O(4) atom. The B(3)-O(10) bond length is 1.60 Å. The B(3)-O(3) bond length is 2.01 Å. The B(3)-O(4) bond length is 1.74 Å. In the fourth B site, B(4) is bonded in a 4-coordinate geometry to one Li(3), one O(4), one O(8), and one O(9) atom. The B(4)-O(4) bond length is 1.41 Å. The B(4)-O(8) bond length is 1.14 Å. The B(4)-O(9) bond length is 1.60 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Fe(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(4), and one Fe(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one B(2), one B(3), and one O(6) atom. The O(3)-O(6) bond length is 1.96 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Fe(2), one B(1), one B(3), one B(4), and one O(9) atom. The O(4)-O(9) bond length is 1.23 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one B(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one O(3) and one O(8) atom. The O(6)-O(8) bond length is 1.54 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one Fe(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one B(4) and one O(6) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one B(1), one B(2), one B(4), and one O(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Fe(1) and one B(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Li(4) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Fe(1) and one Fe(2) atom.