The material structure described by LiFeAs crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to three equivalent Fe(1) and five equivalent As(1) atoms to form LiFe3As5 hexagonal bipyramids that share corners with two equivalent Li(1)Fe3As5 hexagonal bipyramids, corners with three equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, corners with three equivalent As(1)Li5Fe3 hexagonal bipyramids, edges with three equivalent As(1)Li5Fe3 hexagonal bipyramids, edges with nine equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, and edges with twelve equivalent Li(1)Fe3As5 hexagonal bipyramids. Fe(1) is bonded to three equivalent Li(1), two equivalent Fe(1), and three equivalent As(1) atoms to form distorted FeLi3Fe2As3 hexagonal bipyramids that share corners with two equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, corners with three equivalent Li(1)Fe3As5 hexagonal bipyramids, corners with three equivalent As(1)Li5Fe3 hexagonal bipyramids, edges with six equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, edges with nine equivalent Li(1)Fe3As5 hexagonal bipyramids, and edges with nine equivalent As(1)Li5Fe3 hexagonal bipyramids. As(1) is bonded to five equivalent Li(1) and three equivalent Fe(1) atoms to form AsLi5Fe3 hexagonal bipyramids that share corners with two equivalent As(1)Li5Fe3 hexagonal bipyramids, corners with three equivalent Li(1)Fe3As5 hexagonal bipyramids, corners with three equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, edges with three equivalent Li(1)Fe3As5 hexagonal bipyramids, edges with nine equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, and edges with twelve equivalent As(1)Li5Fe3 hexagonal bipyramids. is represented by the CIF file [CIF]
data_LiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.370
_cell_length_b   4.370
_cell_length_c   5.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.067
_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  0.333  0.667  0.750  1.0
  Li  Li1  1  0.667  0.333  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.250  1.0
  Fe  Fe3  1  0.000  0.000  0.750  1.0
  As  As4  1  0.333  0.667  0.250  1.0
  As  As5  1  0.667  0.333  0.750  1.0
[/CIF]
.
The material structure described by LiFeAs crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to three equivalent Fe(1) and five equivalent As(1) atoms to form LiFe3As5 hexagonal bipyramids that share corners with two equivalent Li(1)Fe3As5 hexagonal bipyramids, corners with three equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, corners with three equivalent As(1)Li5Fe3 hexagonal bipyramids, edges with three equivalent As(1)Li5Fe3 hexagonal bipyramids, edges with nine equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, and edges with twelve equivalent Li(1)Fe3As5 hexagonal bipyramids. Fe(1) is bonded to three equivalent Li(1), two equivalent Fe(1), and three equivalent As(1) atoms to form distorted FeLi3Fe2As3 hexagonal bipyramids that share corners with two equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, corners with three equivalent Li(1)Fe3As5 hexagonal bipyramids, corners with three equivalent As(1)Li5Fe3 hexagonal bipyramids, edges with six equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, edges with nine equivalent Li(1)Fe3As5 hexagonal bipyramids, and edges with nine equivalent As(1)Li5Fe3 hexagonal bipyramids. As(1) is bonded to five equivalent Li(1) and three equivalent Fe(1) atoms to form AsLi5Fe3 hexagonal bipyramids that share corners with two equivalent As(1)Li5Fe3 hexagonal bipyramids, corners with three equivalent Li(1)Fe3As5 hexagonal bipyramids, corners with three equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, edges with three equivalent Li(1)Fe3As5 hexagonal bipyramids, edges with nine equivalent Fe(1)Li3Fe2As3 hexagonal bipyramids, and edges with twelve equivalent As(1)Li5Fe3 hexagonal bipyramids. is represented by the CIF file [CIF]
data_LiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.370
_cell_length_b   4.370
_cell_length_c   5.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.067
_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  0.333  0.667  0.750  1.0
  Li  Li1  1  0.667  0.333  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.250  1.0
  Fe  Fe3  1  0.000  0.000  0.750  1.0
  As  As4  1  0.333  0.667  0.250  1.0
  As  As5  1  0.667  0.333  0.750  1.0
[/CIF]
.