The crystal structure described by LiFeAs crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to three equivalent Li(2), three equivalent Fe(1), one As(1), and four equivalent As(2) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), one Fe(1), one Fe(3), three equivalent Fe(2), three equivalent As(1), and three equivalent As(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to two equivalent Li(2), six equivalent Li(1), and six equivalent As(2) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to three equivalent Li(2), one As(2), and four equivalent As(1) atoms. In the third Fe site, Fe(3) is bonded in a distorted body-centered cubic geometry to two equivalent Li(2) and six equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Fe(3), and four equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 11-coordinate geometry to three equivalent Li(2), four equivalent Li(1), one Fe(2), and three equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.071
_cell_length_b   4.071
_cell_length_c   10.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.764
_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  0.667  0.333  0.358  1.0
  Li  Li1  1  0.333  0.667  0.642  1.0
  Li  Li2  1  0.000  0.000  0.748  1.0
  Li  Li3  1  0.000  0.000  0.252  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.667  0.333  0.868  1.0
  Fe  Fe6  1  0.333  0.667  0.132  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  As  As8  1  0.667  0.333  0.107  1.0
  As  As9  1  0.333  0.667  0.893  1.0
  As  As10  1  0.667  0.333  0.615  1.0
  As  As11  1  0.333  0.667  0.385  1.0
[/CIF]
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The crystal structure described by LiFeAs crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to three equivalent Li(2), three equivalent Fe(1), one As(1), and four equivalent As(2) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to three equivalent Li(1), one Fe(1), one Fe(3), three equivalent Fe(2), three equivalent As(1), and three equivalent As(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to two equivalent Li(2), six equivalent Li(1), and six equivalent As(2) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to three equivalent Li(2), one As(2), and four equivalent As(1) atoms. In the third Fe site, Fe(3) is bonded in a distorted body-centered cubic geometry to two equivalent Li(2) and six equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Fe(3), and four equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 11-coordinate geometry to three equivalent Li(2), four equivalent Li(1), one Fe(2), and three equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.071
_cell_length_b   4.071
_cell_length_c   10.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.764
_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  0.667  0.333  0.358  1.0
  Li  Li1  1  0.333  0.667  0.642  1.0
  Li  Li2  1  0.000  0.000  0.748  1.0
  Li  Li3  1  0.000  0.000  0.252  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.667  0.333  0.868  1.0
  Fe  Fe6  1  0.333  0.667  0.132  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  As  As8  1  0.667  0.333  0.107  1.0
  As  As9  1  0.333  0.667  0.893  1.0
  As  As10  1  0.667  0.333  0.615  1.0
  As  As11  1  0.333  0.667  0.385  1.0
[/CIF]
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