The structure described by CrFeAs crystallizes in the hexagonal P-62m space group. Cr(1) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent As(1) and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(2) is bonded in a distorted q6 geometry to three equivalent Cr(1) and six equivalent Fe(1) atoms. In the second As site, As(1) is bonded in a 9-coordinate geometry to six equivalent Cr(1) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CrFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   6.069
_cell_length_c   6.069
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.524
_cell_formula_units_Z   3
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
  Cr  Cr0  1  0.000  0.413  0.413  1.0
  Cr  Cr1  1  0.000  0.000  0.587  1.0
  Cr  Cr2  1  0.000  0.587  0.000  1.0
  Fe  Fe3  1  0.500  0.753  0.753  1.0
  Fe  Fe4  1  0.500  0.000  0.247  1.0
  Fe  Fe5  1  0.500  0.247  0.000  1.0
  As  As6  1  0.500  0.667  0.333  1.0
  As  As7  1  0.500  0.333  0.667  1.0
  As  As8  1  0.000  0.000  0.000  1.0
[/CIF]
.
The structure described by CrFeAs crystallizes in the hexagonal P-62m space group. Cr(1) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent As(1) and two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(2) is bonded in a distorted q6 geometry to three equivalent Cr(1) and six equivalent Fe(1) atoms. In the second As site, As(1) is bonded in a 9-coordinate geometry to six equivalent Cr(1) and three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_CrFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   6.069
_cell_length_c   6.069
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.524
_cell_formula_units_Z   3
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
  Cr  Cr0  1  0.000  0.413  0.413  1.0
  Cr  Cr1  1  0.000  0.000  0.587  1.0
  Cr  Cr2  1  0.000  0.587  0.000  1.0
  Fe  Fe3  1  0.500  0.753  0.753  1.0
  Fe  Fe4  1  0.500  0.000  0.247  1.0
  Fe  Fe5  1  0.500  0.247  0.000  1.0
  As  As6  1  0.500  0.667  0.333  1.0
  As  As7  1  0.500  0.333  0.667  1.0
  As  As8  1  0.000  0.000  0.000  1.0
[/CIF]
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