data_Ba2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoAs
_chemical_formula_sum   'Ba2 Co1 As1'
_cell_volume   107.05
_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
  Ba  Ba1  1  0.0  0.0  0.78  1.0
  Ba  Ba2  1  0.85  0.85  0.01  1.0
  Co  Co3  1  0.0  0.0  0.91  1.0
  As  As0  1  0.85  0.85  0.87  1.0

data_Ba2CoAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CoAs
_chemical_formula_sum   'Ba4 Co2 As2'
_cell_volume   214.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.78  1.0
  Ba  Ba1  2  0.35  0.5  0.01  1.0
  Co  Co2  2  0.0  0.0  0.91  1.0
  As  As3  2  0.35  0.5  0.87  1.0

Ba Ba Co As
Ba2CoAs crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2CoAs clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Co(1) and one As(1) atom. The Ba(1)-Co(1) bond length is 1.04 Å. The Ba(1)-As(1) bond length is 1.06 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Co(1) and one As(1) atom. The Ba(2)-Co(1) bond length is 1.14 Å. The Ba(2)-As(1) bond length is 1.15 Å. Co(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one As(1) atom. The Co(1)-As(1) bond length is 0.85 Å. As(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Co(1) atom.