data_BaYCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   6.7
_cell_angle_alpha   102.88
_cell_angle_beta   102.88
_cell_angle_gamma   45.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCl2
_chemical_formula_sum   'Ba1 Y1 Cl2'
_cell_volume   110.32
_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  0.69  0.0  0.25  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.03  0.0  0.16  1.0
  Cl  Cl2  1  0.35  0.0  0.35  1.0

data_BaYCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.88
_cell_length_c   6.7
_cell_angle_alpha   102.88
_cell_angle_beta   90.0
_cell_angle_gamma   112.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCl2
_chemical_formula_sum   'Ba1 Y1 Cl2'
_cell_volume   110.32
_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  0.0  0.31  0.75  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.65  0.65  1.0
  Cl  Cl3  1  0.0  0.97  0.84  1.0

Ba Y Cl Cl
BaYCl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaYCl2 cluster. Ba(1) is bonded in a linear geometry to one Cl(1) and one Cl(2) atom. The Ba(1)-Cl(1) bond length is 1.90 Å. The Ba(1)-Cl(2) bond length is 1.90 Å. Y(1) is bonded in a single-bond geometry to one Cl(1) atom. The Y(1)-Cl(1) bond length is 1.04 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Y(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Ba(1) atom.