The structure described by Cr3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent Cr(1), four equivalent Cr(2), and four equivalent As(1) atoms to form distorted CrCr8As4 cuboctahedra that share corners with twelve equivalent Cr(1)Cr8As4 cuboctahedra, edges with eight equivalent Cr(1)Cr8As4 cuboctahedra, edges with eight equivalent As(1)Cr12 cuboctahedra, faces with four equivalent As(1)Cr12 cuboctahedra, and faces with ten equivalent Cr(1)Cr8As4 cuboctahedra. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to eight equivalent Cr(1) and four equivalent As(1) atoms. As(1) is bonded to four equivalent Cr(2) and eight equivalent Cr(1) atoms to form AsCr12 cuboctahedra that share corners with four equivalent As(1)Cr12 cuboctahedra, edges with eight equivalent As(1)Cr12 cuboctahedra, edges with sixteen equivalent Cr(1)Cr8As4 cuboctahedra, faces with four equivalent As(1)Cr12 cuboctahedra, and faces with eight equivalent Cr(1)Cr8As4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.771
_cell_length_b   4.771
_cell_length_c   4.771
_cell_angle_alpha   137.328
_cell_angle_beta   137.328
_cell_angle_gamma   61.933
_symmetry_Int_Tables_number   1
_cell_volume   49.296
_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
  Cr  Cr0  1  0.750  0.250  0.500  1.0
  Cr  Cr1  1  0.250  0.750  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Cr3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent Cr(1), four equivalent Cr(2), and four equivalent As(1) atoms to form distorted CrCr8As4 cuboctahedra that share corners with twelve equivalent Cr(1)Cr8As4 cuboctahedra, edges with eight equivalent Cr(1)Cr8As4 cuboctahedra, edges with eight equivalent As(1)Cr12 cuboctahedra, faces with four equivalent As(1)Cr12 cuboctahedra, and faces with ten equivalent Cr(1)Cr8As4 cuboctahedra. In the second Cr site, Cr(2) is bonded in a square co-planar geometry to eight equivalent Cr(1) and four equivalent As(1) atoms. As(1) is bonded to four equivalent Cr(2) and eight equivalent Cr(1) atoms to form AsCr12 cuboctahedra that share corners with four equivalent As(1)Cr12 cuboctahedra, edges with eight equivalent As(1)Cr12 cuboctahedra, edges with sixteen equivalent Cr(1)Cr8As4 cuboctahedra, faces with four equivalent As(1)Cr12 cuboctahedra, and faces with eight equivalent Cr(1)Cr8As4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.771
_cell_length_b   4.771
_cell_length_c   4.771
_cell_angle_alpha   137.328
_cell_angle_beta   137.328
_cell_angle_gamma   61.933
_symmetry_Int_Tables_number   1
_cell_volume   49.296
_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
  Cr  Cr0  1  0.750  0.250  0.500  1.0
  Cr  Cr1  1  0.250  0.750  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.000  0.000  0.000  1.0
[/CIF]
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