The compound described by Cr12CAs5 crystallizes in the orthorhombic Pmm2 space group. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to two equivalent C(1) and two equivalent As(1) atoms. In the second Cr site, Cr(2) is bonded to two equivalent As(2) and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to two equivalent C(1), one As(1), and one As(2) atom. In the fourth Cr site, Cr(4) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. In the fifth Cr site, Cr(5) is bonded in a 5-coordinate geometry to one C(1) and four equivalent As(1) atoms. In the sixth Cr site, Cr(6) is bonded in a 5-coordinate geometry to one As(3) and four equivalent As(2) atoms. In the seventh Cr site, Cr(7) is bonded in a 5-coordinate geometry to one As(3), two equivalent As(1), and two equivalent As(2) atoms. In the eighth Cr site, Cr(8) is bonded in a 5-coordinate geometry to one C(1), two equivalent As(1), and two equivalent As(2) atoms. C(1) is bonded in a 9-coordinate geometry to one Cr(5), two equivalent Cr(1), two equivalent Cr(8), and four equivalent Cr(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Cr(1), one Cr(3), one Cr(4), two equivalent Cr(5), two equivalent Cr(7), and two equivalent Cr(8) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to one Cr(2), one Cr(3), one Cr(4), two equivalent Cr(6), two equivalent Cr(7), and two equivalent Cr(8) atoms. In the third As site, As(3) is bonded in a 9-coordinate geometry to one Cr(6), two equivalent Cr(2), two equivalent Cr(7), and four equivalent Cr(4) atoms. is represented by the CIF file [CIF]
data_Cr12As5C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.219
_cell_length_b   6.454
_cell_length_c   11.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.289
_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  0.000  0.728  0.500  1.0
  Cr  Cr1  1  0.000  0.265  0.000  1.0
  Cr  Cr2  1  0.000  0.386  0.389  1.0
  Cr  Cr3  1  0.000  0.869  0.863  1.0
  Cr  Cr4  1  0.000  0.869  0.137  1.0
  Cr  Cr5  1  0.000  0.386  0.611  1.0
  Cr  Cr6  1  0.500  0.130  0.500  1.0
  Cr  Cr7  1  0.500  0.600  0.000  1.0
  Cr  Cr8  1  0.500  0.204  0.206  1.0
  Cr  Cr9  1  0.500  0.679  0.678  1.0
  Cr  Cr10  1  0.500  0.679  0.322  1.0
  Cr  Cr11  1  0.500  0.204  0.794  1.0
  As  As12  1  0.000  0.998  0.340  1.0
  As  As13  1  0.000  0.502  0.827  1.0
  As  As14  1  0.000  0.502  0.173  1.0
  As  As15  1  0.000  0.998  0.660  1.0
  As  As16  1  0.500  0.997  0.000  1.0
  C  C17  1  0.500  0.503  0.500  1.0
[/CIF]
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The compound described by Cr12CAs5 crystallizes in the orthorhombic Pmm2 space group. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to two equivalent C(1) and two equivalent As(1) atoms. In the second Cr site, Cr(2) is bonded to two equivalent As(2) and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to two equivalent C(1), one As(1), and one As(2) atom. In the fourth Cr site, Cr(4) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted edge and corner-sharing CrAs4 tetrahedra. In the fifth Cr site, Cr(5) is bonded in a 5-coordinate geometry to one C(1) and four equivalent As(1) atoms. In the sixth Cr site, Cr(6) is bonded in a 5-coordinate geometry to one As(3) and four equivalent As(2) atoms. In the seventh Cr site, Cr(7) is bonded in a 5-coordinate geometry to one As(3), two equivalent As(1), and two equivalent As(2) atoms. In the eighth Cr site, Cr(8) is bonded in a 5-coordinate geometry to one C(1), two equivalent As(1), and two equivalent As(2) atoms. C(1) is bonded in a 9-coordinate geometry to one Cr(5), two equivalent Cr(1), two equivalent Cr(8), and four equivalent Cr(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Cr(1), one Cr(3), one Cr(4), two equivalent Cr(5), two equivalent Cr(7), and two equivalent Cr(8) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to one Cr(2), one Cr(3), one Cr(4), two equivalent Cr(6), two equivalent Cr(7), and two equivalent Cr(8) atoms. In the third As site, As(3) is bonded in a 9-coordinate geometry to one Cr(6), two equivalent Cr(2), two equivalent Cr(7), and four equivalent Cr(4) atoms. is represented by the CIF file [CIF]
data_Cr12As5C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.219
_cell_length_b   6.454
_cell_length_c   11.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.289
_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  0.000  0.728  0.500  1.0
  Cr  Cr1  1  0.000  0.265  0.000  1.0
  Cr  Cr2  1  0.000  0.386  0.389  1.0
  Cr  Cr3  1  0.000  0.869  0.863  1.0
  Cr  Cr4  1  0.000  0.869  0.137  1.0
  Cr  Cr5  1  0.000  0.386  0.611  1.0
  Cr  Cr6  1  0.500  0.130  0.500  1.0
  Cr  Cr7  1  0.500  0.600  0.000  1.0
  Cr  Cr8  1  0.500  0.204  0.206  1.0
  Cr  Cr9  1  0.500  0.679  0.678  1.0
  Cr  Cr10  1  0.500  0.679  0.322  1.0
  Cr  Cr11  1  0.500  0.204  0.794  1.0
  As  As12  1  0.000  0.998  0.340  1.0
  As  As13  1  0.000  0.502  0.827  1.0
  As  As14  1  0.000  0.502  0.173  1.0
  As  As15  1  0.000  0.998  0.660  1.0
  As  As16  1  0.500  0.997  0.000  1.0
  C  C17  1  0.500  0.503  0.500  1.0
[/CIF]
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