data_BaY2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2As
_chemical_formula_sum   'Ba1 Y2 As1'
_cell_volume   132.72
_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  0.98  0.98  0.02  1.0
  Y  Y2  1  0.0  0.0  0.53  1.0
  Y  Y3  1  0.98  0.98  0.63  1.0
  As  As0  1  0.0  0.0  0.56  1.0

data_BaY2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaY2As
_chemical_formula_sum   'Ba2 Y4 As2'
_cell_volume   265.43
_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  0.48  0.5  0.02  1.0
  Y  Y1  2  0.0  0.0  0.53  1.0
  Y  Y2  2  0.48  0.5  0.63  1.0
  As  As3  2  0.0  0.0  0.56  1.0

Ba Y Y As
BaY2As crystallizes in the monoclinic Cm space group. Ba(1) is bonded to four equivalent Ba(1), one Y(1), and one Y(2) atom to form a mixture of distorted edge and corner-sharing BaBa4Y2 octahedra. The corner-sharing octahedra are not tilted. All Ba(1)-Ba(1) bond lengths are 3.95 Å. The Ba(1)-Y(1) bond length is 4.35 Å. The Ba(1)-Y(2) bond length is 3.33 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Ba(1) and one As(1) atom. The Y(1)-As(1) bond length is 0.20 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Ba(1) and one As(1) atom. The Y(2)-As(1) bond length is 0.63 Å. As(1) is bonded in a linear geometry to one Y(1) and one Y(2) atom.