The material described by LiFeSi3O8 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Si(3)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Si(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.782
_cell_length_b   7.782
_cell_length_c   14.566
_cell_angle_alpha   76.533
_cell_angle_beta   103.467
_cell_angle_gamma   60.437
_symmetry_Int_Tables_number   1
_cell_volume   680.243
_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  0.299  0.752  0.622  1.0
  Li  Li1  1  0.752  0.299  0.878  1.0
  Li  Li2  1  0.248  0.701  0.122  1.0
  Li  Li3  1  0.701  0.248  0.378  1.0
  Fe  Fe4  1  0.241  0.555  0.833  1.0
  Fe  Fe5  1  0.445  0.759  0.333  1.0
  Fe  Fe6  1  0.555  0.241  0.667  1.0
  Fe  Fe7  1  0.759  0.445  0.167  1.0
  Si  Si8  1  0.456  0.796  0.836  1.0
  Si  Si9  1  0.829  0.864  0.894  1.0
  Si  Si10  1  0.166  0.178  0.887  1.0
  Si  Si11  1  0.178  0.166  0.613  1.0
  Si  Si12  1  0.864  0.829  0.606  1.0
  Si  Si13  1  0.204  0.544  0.336  1.0
  Si  Si14  1  0.796  0.456  0.664  1.0
  Si  Si15  1  0.822  0.834  0.387  1.0
  Si  Si16  1  0.136  0.171  0.394  1.0
  Si  Si17  1  0.171  0.136  0.106  1.0
  Si  Si18  1  0.834  0.822  0.113  1.0
  Si  Si19  1  0.544  0.204  0.164  1.0
  O  O20  1  0.049  0.717  0.882  1.0
  O  O21  1  0.290  0.943  0.880  1.0
  O  O22  1  0.120  0.689  0.684  1.0
  O  O23  1  0.342  0.919  0.708  1.0
  O  O24  1  0.494  0.561  0.865  1.0
  O  O25  1  0.304  0.277  0.884  1.0
  O  O26  1  0.686  0.765  0.880  1.0
  O  O27  1  0.057  0.710  0.380  1.0
  O  O28  1  0.283  0.951  0.382  1.0
  O  O29  1  0.765  0.686  0.620  1.0
  O  O30  1  0.277  0.304  0.616  1.0
  O  O31  1  0.311  0.880  0.184  1.0
  O  O32  1  0.081  0.658  0.208  1.0
  O  O33  1  0.561  0.494  0.635  1.0
  O  O34  1  0.149  0.100  0.514  1.0
  O  O35  1  0.851  0.900  0.486  1.0
  O  O36  1  0.439  0.506  0.365  1.0
  O  O37  1  0.689  0.120  0.816  1.0
  O  O38  1  0.919  0.342  0.792  1.0
  O  O39  1  0.235  0.314  0.380  1.0
  O  O40  1  0.723  0.696  0.384  1.0
  O  O41  1  0.717  0.049  0.618  1.0
  O  O42  1  0.943  0.290  0.620  1.0
  O  O43  1  0.696  0.723  0.116  1.0
  O  O44  1  0.314  0.235  0.120  1.0
  O  O45  1  0.506  0.439  0.135  1.0
  O  O46  1  0.100  0.149  0.986  1.0
  O  O47  1  0.900  0.851  0.014  1.0
  O  O48  1  0.880  0.311  0.316  1.0
  O  O49  1  0.658  0.081  0.292  1.0
  O  O50  1  0.710  0.057  0.120  1.0
  O  O51  1  0.951  0.283  0.118  1.0
[/CIF]
.
The material described by LiFeSi3O8 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Si(3)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Si(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.782
_cell_length_b   7.782
_cell_length_c   14.566
_cell_angle_alpha   76.533
_cell_angle_beta   103.467
_cell_angle_gamma   60.437
_symmetry_Int_Tables_number   1
_cell_volume   680.243
_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  0.299  0.752  0.622  1.0
  Li  Li1  1  0.752  0.299  0.878  1.0
  Li  Li2  1  0.248  0.701  0.122  1.0
  Li  Li3  1  0.701  0.248  0.378  1.0
  Fe  Fe4  1  0.241  0.555  0.833  1.0
  Fe  Fe5  1  0.445  0.759  0.333  1.0
  Fe  Fe6  1  0.555  0.241  0.667  1.0
  Fe  Fe7  1  0.759  0.445  0.167  1.0
  Si  Si8  1  0.456  0.796  0.836  1.0
  Si  Si9  1  0.829  0.864  0.894  1.0
  Si  Si10  1  0.166  0.178  0.887  1.0
  Si  Si11  1  0.178  0.166  0.613  1.0
  Si  Si12  1  0.864  0.829  0.606  1.0
  Si  Si13  1  0.204  0.544  0.336  1.0
  Si  Si14  1  0.796  0.456  0.664  1.0
  Si  Si15  1  0.822  0.834  0.387  1.0
  Si  Si16  1  0.136  0.171  0.394  1.0
  Si  Si17  1  0.171  0.136  0.106  1.0
  Si  Si18  1  0.834  0.822  0.113  1.0
  Si  Si19  1  0.544  0.204  0.164  1.0
  O  O20  1  0.049  0.717  0.882  1.0
  O  O21  1  0.290  0.943  0.880  1.0
  O  O22  1  0.120  0.689  0.684  1.0
  O  O23  1  0.342  0.919  0.708  1.0
  O  O24  1  0.494  0.561  0.865  1.0
  O  O25  1  0.304  0.277  0.884  1.0
  O  O26  1  0.686  0.765  0.880  1.0
  O  O27  1  0.057  0.710  0.380  1.0
  O  O28  1  0.283  0.951  0.382  1.0
  O  O29  1  0.765  0.686  0.620  1.0
  O  O30  1  0.277  0.304  0.616  1.0
  O  O31  1  0.311  0.880  0.184  1.0
  O  O32  1  0.081  0.658  0.208  1.0
  O  O33  1  0.561  0.494  0.635  1.0
  O  O34  1  0.149  0.100  0.514  1.0
  O  O35  1  0.851  0.900  0.486  1.0
  O  O36  1  0.439  0.506  0.365  1.0
  O  O37  1  0.689  0.120  0.816  1.0
  O  O38  1  0.919  0.342  0.792  1.0
  O  O39  1  0.235  0.314  0.380  1.0
  O  O40  1  0.723  0.696  0.384  1.0
  O  O41  1  0.717  0.049  0.618  1.0
  O  O42  1  0.943  0.290  0.620  1.0
  O  O43  1  0.696  0.723  0.116  1.0
  O  O44  1  0.314  0.235  0.120  1.0
  O  O45  1  0.506  0.439  0.135  1.0
  O  O46  1  0.100  0.149  0.986  1.0
  O  O47  1  0.900  0.851  0.014  1.0
  O  O48  1  0.880  0.311  0.316  1.0
  O  O49  1  0.658  0.081  0.292  1.0
  O  O50  1  0.710  0.057  0.120  1.0
  O  O51  1  0.951  0.283  0.118  1.0
[/CIF]
.