data_CaCo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.28
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2As
_chemical_formula_sum   'Ca1 Co2 As1'
_cell_volume   66.51
_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
  Ca  Ca1  1  0.0  0.0  0.01  1.0
  Co  Co2  1  0.54  0.64  0.47  1.0
  Co  Co3  1  0.0  0.0  0.59  1.0
  As  As0  1  0.54  0.64  0.83  1.0

data_CaCo2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.28
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2As
_chemical_formula_sum   'Ca1 Co2 As1'
_cell_volume   66.51
_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
  Ca  Ca0  1  0.0  0.0  0.01  1.0
  Co  Co1  1  0.0  0.0  0.59  1.0
  Co  Co2  1  0.54  0.64  0.47  1.0
  As  As3  1  0.54  0.64  0.83  1.0

Ca Co Co As
CaCo2As crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 2-coordinate geometry to one Co(2), two equivalent Co(1), and two equivalent As(1) atoms. The Ca(1)-Co(2) bond length is 2.77 Å. There is one shorter (3.56 Å) and one longer (3.66 Å) Ca(1)-Co(1) bond length. There is one shorter (2.20 Å) and one longer (2.36 Å) Ca(1)-As(1) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to two equivalent Ca(1), four equivalent Co(2), and one As(1) atom. There are a spread of Co(1)-Co(2) bond distances ranging from 2.01-2.79 Å. The Co(1)-As(1) bond length is 2.35 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to one Ca(1), four equivalent Co(1), and four equivalent As(1) atoms. There are a spread of Co(2)-As(1) bond distances ranging from 2.42-3.10 Å. As(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Co(1), and four equivalent Co(2) atoms.