data_CoCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCuAs2
_chemical_formula_sum   'Co1 Cu1 As2'
_cell_volume   62.97
_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  0.79  1.0
  Cu  Cu3  1  0.99  0.0  0.14  1.0
  As  As0  1  0.0  0.0  0.51  1.0
  As  As1  1  0.99  0.0  0.08  1.0

data_CoCuAs2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CoCuAs2
_chemical_formula_sum   'Co1 Cu1 As2'
_cell_volume   63.01
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.79  1.0
  Cu  Cu1  1  0.0  0.0  0.14  1.0
  As  As2  1  0.0  0.0  0.08  1.0
  As  As3  1  0.0  0.0  0.51  1.0

Co Cu As As
Co Cu As As 0 3 - o + 0 2 o o o 1 3 o o o 
CoCuAs2 crystallizes in the monoclinic Pm space group. Co(1) is bonded in a linear geometry to one As(1) and one As(2) atom. The Co(1)-As(1) bond length is 2.11 Å. The Co(1)-As(2) bond length is 2.22 Å. Cu(1) is bonded in a single-bond geometry to one As(1) and one As(2) atom. The Cu(1)-As(1) bond length is 2.86 Å. The Cu(1)-As(2) bond length is 0.49 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Co(1), one Cu(1), and four equivalent As(1) atoms. All As(1)-As(1) bond lengths are 2.87 Å. In the second As site, As(2) is bonded in a single-bond geometry to one Co(1) and one Cu(1) atom.