data_BaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCl3
_chemical_formula_sum   'Ba2 Cl6'
_cell_volume   210.26
_cell_formula_units_Z   2
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  0.97  0.97  0.97  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.49  0.0  0.97  1.0
  Cl  Cl3  1  0.46  0.0  0.97  1.0
  Cl  Cl4  1  0.97  0.49  0.0  1.0
  Cl  Cl5  1  0.97  0.46  0.0  1.0
  Cl  Cl6  1  0.0  0.97  0.46  1.0
  Cl  Cl7  1  0.0  0.97  0.49  1.0

data_BaCl3
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.41
_cell_length_b   8.41
_cell_length_c   10.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   BaCl3
_chemical_formula_sum   'Ba6 Cl18'
_cell_volume   630.79
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.97  1.0
  Cl  Cl2  9  0.0  0.51  0.49  1.0
  Cl  Cl3  9  0.16  0.81  0.81  1.0

Ba Ba Cl Cl Cl Cl Cl Cl
Ba Ba Cl Cl Cl Cl Cl Cl 0 1 + + + 2 3 o o o 4 5 o o o 6 7 o o o 
BaCl3 crystallizes in the trigonal R3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one Ba(2) and three equivalent Cl(1) atoms. The Ba(1)-Ba(2) bond length is 0.28 Å. All Ba(1)-Cl(1) bond lengths are 2.90 Å. In the second Ba site, Ba(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1) and three equivalent Cl(2) atoms. All Ba(2)-Cl(2) bond lengths are 2.74 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to one Ba(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 0.16 Å. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to one Ba(2) and one Cl(1) atom.