data_CoAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAs3
_chemical_formula_sum   'Co4 As12'
_cell_volume   282.85
_cell_formula_units_Z   4
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
  Co  Co0  1  0.93  0.07  0.07  1.0
  Co  Co1  1  0.07  0.07  0.07  1.0
  Co  Co2  1  0.07  0.93  0.07  1.0
  Co  Co3  1  0.07  0.07  0.93  1.0
  As  As4  1  0.0  0.26  0.82  1.0
  As  As5  1  0.88  0.69  0.14  1.0
  As  As6  1  0.14  0.88  0.69  1.0
  As  As7  1  0.0  0.26  0.45  1.0
  As  As8  1  0.26  0.82  0.0  1.0
  As  As9  1  0.31  0.14  0.88  1.0
  As  As10  1  0.82  0.0  0.26  1.0
  As  As11  1  0.45  0.0  0.26  1.0
  As  As12  1  0.88  0.31  0.14  1.0
  As  As13  1  0.14  0.88  0.31  1.0
  As  As14  1  0.26  0.45  0.0  1.0
  As  As15  1  0.69  0.14  0.88  1.0

data_CoAs3
_symmetry_space_group_name_H-M   R3
_cell_length_a   11.7
_cell_length_b   11.7
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CoAs3
_chemical_formula_sum   'Co12 As36'
_cell_volume   848.55
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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
  Co  Co0  9  0.05  0.09  0.02  1.0
  Co  Co1  3  0.0  0.0  0.07  1.0
  As  As2  9  0.02  0.24  0.24  1.0
  As  As3  9  0.03  0.8  0.11  1.0
  As  As4  9  0.12  0.69  0.57  1.0
  As  As5  9  0.13  0.44  0.69  1.0

Co Co Co Co As As As As As As As As As As As As
Co Co Co Co As As As As As As As As As As As As 0 1 + o o 0 10 o o o 0 12 o o o 1 2 o - o 1 3 o o - 2 8 o o o 2 13 o o o 3 4 o o o 3 9 o o o 4 14 o o + 5 13 + o o 6 9 o + o 7 10 - o o 8 11 o + o 12 15 o o - 
CoAs3 crystallizes in the trigonal R3 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one Co(2), one As(1), one As(2), and one As(4) atom. The Co(1)-Co(2) bond length is 0.97 Å. The Co(1)-As(1) bond length is 1.90 Å. The Co(1)-As(2) bond length is 2.14 Å. The Co(1)-As(4) bond length is 1.87 Å. In the second Co site, Co(2) is bonded in a trigonal non-coplanar geometry to three equivalent Co(1) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a distorted L-shaped geometry to one Co(1), one As(2), and one As(3) atom. The As(1)-As(2) bond length is 2.34 Å. The As(1)-As(3) bond length is 1.58 Å. In the second As site, As(2) is bonded in a 4-coordinate geometry to one Co(1), one As(1), and two equivalent As(4) atoms. There is one shorter (1.58 Å) and one longer (2.67 Å) As(2)-As(4) bond length. In the third As site, As(3) is bonded in a distorted single-bond geometry to one As(1) atom. In the fourth As site, As(4) is bonded in a 2-coordinate geometry to one Co(1) and two equivalent As(2) atoms.