data_Ba2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   137.13
_cell_angle_beta   137.13
_cell_angle_gamma   62.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoAs
_chemical_formula_sum   'Ba2 Co1 As1'
_cell_volume   120.03
_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  0.48  1.0
  Ba  Ba2  1  0.0  0.34  0.74  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.34  0.0  0.74  1.0

data_Ba2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   6.4
_cell_angle_alpha   111.44
_cell_angle_beta   111.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoAs
_chemical_formula_sum   'Ba2 Co1 As1'
_cell_volume   120.03
_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  Ba0  1  0.52  0.0  0.52  1.0
  Ba  Ba1  1  0.6  0.34  0.6  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.26  0.0  0.6  1.0

Ba Ba Co As
Ba2CoAs crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), two equivalent Co(1), and one As(1) atom. There is one shorter (1.48 Å) and one longer (3.31 Å) Ba(1)-Ba(2) bond length. There is one shorter (3.08 Å) and one longer (3.32 Å) Ba(1)-Co(1) bond length. The Ba(1)-As(1) bond length is 1.48 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Co(1), and three equivalent As(1) atoms. There are a spread of Ba(2)-Co(1) bond distances ranging from 3.21-3.58 Å. There is one shorter (2.25 Å) and two longer (3.47 Å) Ba(2)-As(1) bond lengths. Co(1) is bonded in a distorted hexagonal planar geometry to two equivalent Ba(1), three equivalent Ba(2), and one As(1) atom. The Co(1)-As(1) bond length is 3.21 Å. As(1) is bonded in a single-bond geometry to one Ba(1), three equivalent Ba(2), and one Co(1) atom.