data_CoCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuAs2
_chemical_formula_sum   'Co1 Cu1 As2'
_cell_volume   58.52
_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
  Co  Co2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.49  1.0
  As  As0  1  0.93  0.0  0.45  1.0
  As  As1  1  0.93  0.0  0.52  1.0

data_CoCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuAs2
_chemical_formula_sum   'Co1 Cu1 As2'
_cell_volume   58.52
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.49  1.0
  As  As2  1  0.93  0.0  0.45  1.0
  As  As3  1  0.93  0.0  0.52  1.0

Co Cu As As
Co Cu As As 0 3 - o - 0 0 o + o 0 0 + o o 0 2 - o o 0 1 o o o 1 2 - o o 1 3 - o o 
CoCuAs2 crystallizes in the triclinic P1 space group. Co(1) is bonded to four equivalent Co(1), one As(1), and one As(2) atom to form a mixture of distorted corner and edge-sharing CoCo4As2 octahedra. The corner-sharing octahedra are not tilted. All Co(1)-Co(1) bond lengths are 2.91 Å. The Co(1)-As(1) bond length is 3.17 Å. The Co(1)-As(2) bond length is 3.34 Å. Cu(1) is bonded in a water-like geometry to one As(1) and one As(2) atom. The Cu(1)-As(1) bond length is 0.31 Å. The Cu(1)-As(2) bond length is 0.31 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Co(1) and one Cu(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Co(1) and one Cu(1) atom.