The structure described by Cr12C3As4N crystallizes in the monoclinic C2/m space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to two equivalent C(1), one As(2), and two equivalent As(1) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent C(1), one As(1), and two equivalent As(2) atoms. In the third Cr site, Cr(3) is bonded in a 5-coordinate geometry to two equivalent C(2) and three equivalent As(1) atoms. In the fourth Cr site, Cr(4) is bonded in a distorted water-like geometry to three equivalent As(2) and two equivalent N(1) atoms. In the fifth Cr site, Cr(5) is bonded in a distorted bent 150 degrees geometry to one C(1), one C(2), and two equivalent As(1) atoms. In the sixth Cr site, Cr(6) is bonded in a distorted bent 150 degrees geometry to one C(1), two equivalent As(2), and one N(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(5), one Cr(6), two equivalent Cr(1), and two equivalent Cr(2) atoms to form CCr6 octahedra that share  a cornercorner with one C(2)Cr6 octahedra,  a cornercorner with one N(1)Cr6 octahedra, and edges with two equivalent C(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second C site, C(2) is bonded to two equivalent Cr(5) and four equivalent Cr(3) atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Cr(2), two equivalent Cr(1), two equivalent Cr(5), and three equivalent Cr(3) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(6), and three equivalent Cr(4) atoms. N(1) is bonded to two equivalent Cr(6) and four equivalent Cr(4) atoms to form NCr6 octahedra that share corners with two equivalent C(1)Cr6 octahedra and edges with two equivalent N(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the CIF card [CIF]
data_Cr12As4C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   14.859
_cell_angle_alpha   89.754
_cell_angle_beta   89.754
_cell_angle_gamma   33.088
_symmetry_Int_Tables_number   1
_cell_volume   228.157
_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  0.877  0.877  0.225  1.0
  Cr  Cr1  1  0.877  0.877  0.725  1.0
  Cr  Cr2  1  0.123  0.123  0.275  1.0
  Cr  Cr3  1  0.123  0.123  0.775  1.0
  Cr  Cr4  1  0.877  0.877  0.025  1.0
  Cr  Cr5  1  0.879  0.879  0.524  1.0
  Cr  Cr6  1  0.121  0.121  0.476  1.0
  Cr  Cr7  1  0.123  0.123  0.975  1.0
  Cr  Cr8  1  0.540  0.540  0.125  1.0
  Cr  Cr9  1  0.540  0.540  0.623  1.0
  Cr  Cr10  1  0.460  0.460  0.377  1.0
  Cr  Cr11  1  0.460  0.460  0.875  1.0
  As  As12  1  0.240  0.240  0.125  1.0
  As  As13  1  0.241  0.241  0.625  1.0
  As  As14  1  0.759  0.759  0.375  1.0
  As  As15  1  0.760  0.760  0.875  1.0
  C  C16  1  0.500  0.500  0.251  1.0
  C  C17  1  0.500  0.500  0.749  1.0
  C  C18  1  0.500  0.500  0.000  1.0
  N  N19  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by Cr12C3As4N crystallizes in the monoclinic C2/m space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to two equivalent C(1), one As(2), and two equivalent As(1) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent C(1), one As(1), and two equivalent As(2) atoms. In the third Cr site, Cr(3) is bonded in a 5-coordinate geometry to two equivalent C(2) and three equivalent As(1) atoms. In the fourth Cr site, Cr(4) is bonded in a distorted water-like geometry to three equivalent As(2) and two equivalent N(1) atoms. In the fifth Cr site, Cr(5) is bonded in a distorted bent 150 degrees geometry to one C(1), one C(2), and two equivalent As(1) atoms. In the sixth Cr site, Cr(6) is bonded in a distorted bent 150 degrees geometry to one C(1), two equivalent As(2), and one N(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(5), one Cr(6), two equivalent Cr(1), and two equivalent Cr(2) atoms to form CCr6 octahedra that share  a cornercorner with one C(2)Cr6 octahedra,  a cornercorner with one N(1)Cr6 octahedra, and edges with two equivalent C(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second C site, C(2) is bonded to two equivalent Cr(5) and four equivalent Cr(3) atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to one Cr(2), two equivalent Cr(1), two equivalent Cr(5), and three equivalent Cr(3) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to one Cr(1), two equivalent Cr(2), two equivalent Cr(6), and three equivalent Cr(4) atoms. N(1) is bonded to two equivalent Cr(6) and four equivalent Cr(4) atoms to form NCr6 octahedra that share corners with two equivalent C(1)Cr6 octahedra and edges with two equivalent N(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the CIF card [CIF]
data_Cr12As4C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   14.859
_cell_angle_alpha   89.754
_cell_angle_beta   89.754
_cell_angle_gamma   33.088
_symmetry_Int_Tables_number   1
_cell_volume   228.157
_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  0.877  0.877  0.225  1.0
  Cr  Cr1  1  0.877  0.877  0.725  1.0
  Cr  Cr2  1  0.123  0.123  0.275  1.0
  Cr  Cr3  1  0.123  0.123  0.775  1.0
  Cr  Cr4  1  0.877  0.877  0.025  1.0
  Cr  Cr5  1  0.879  0.879  0.524  1.0
  Cr  Cr6  1  0.121  0.121  0.476  1.0
  Cr  Cr7  1  0.123  0.123  0.975  1.0
  Cr  Cr8  1  0.540  0.540  0.125  1.0
  Cr  Cr9  1  0.540  0.540  0.623  1.0
  Cr  Cr10  1  0.460  0.460  0.377  1.0
  Cr  Cr11  1  0.460  0.460  0.875  1.0
  As  As12  1  0.240  0.240  0.125  1.0
  As  As13  1  0.241  0.241  0.625  1.0
  As  As14  1  0.759  0.759  0.375  1.0
  As  As15  1  0.760  0.760  0.875  1.0
  C  C16  1  0.500  0.500  0.251  1.0
  C  C17  1  0.500  0.500  0.749  1.0
  C  C18  1  0.500  0.500  0.000  1.0
  N  N19  1  0.500  0.500  0.500  1.0
[/CIF]
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