The compound described by Fe3GaAs crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), three equivalent Ga(1), and three equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent Fe(1), three equivalent Ga(1), and two equivalent As(1) atoms to form a mixture of distorted face and corner-sharing FeGa3Fe6As2 trigonal bipyramids. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. As(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2) and six equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaFe3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.056
_cell_length_b   4.059
_cell_length_c   4.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.977
_symmetry_Int_Tables_number   1
_cell_volume   69.372
_cell_formula_units_Z   1
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
  Ga  Ga0  1  0.333  0.333  0.750  1.0
  Fe  Fe1  1  0.000  1.000  0.501  1.0
  Fe  Fe2  1  0.000  1.000  0.999  1.0
  Fe  Fe3  1  0.667  0.667  0.750  1.0
  As  As4  1  0.667  0.667  0.250  1.0
[/CIF]
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The compound described by Fe3GaAs crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 11-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), three equivalent Ga(1), and three equivalent As(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent Fe(1), three equivalent Ga(1), and two equivalent As(1) atoms to form a mixture of distorted face and corner-sharing FeGa3Fe6As2 trigonal bipyramids. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. As(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2) and six equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaFe3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.056
_cell_length_b   4.059
_cell_length_c   4.868
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.977
_symmetry_Int_Tables_number   1
_cell_volume   69.372
_cell_formula_units_Z   1
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
  Ga  Ga0  1  0.333  0.333  0.750  1.0
  Fe  Fe1  1  0.000  1.000  0.501  1.0
  Fe  Fe2  1  0.000  1.000  0.999  1.0
  Fe  Fe3  1  0.667  0.667  0.750  1.0
  As  As4  1  0.667  0.667  0.250  1.0
[/CIF]
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