data_BaCaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaCl2
_chemical_formula_sum   'Ba1 Ca1 Cl2'
_cell_volume   129.51
_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  0.05  0.05  0.26  1.0
  Ca  Ca1  1  0.0  0.0  0.69  1.0
  Cl  Cl2  1  0.05  0.05  0.44  1.0
  Cl  Cl3  1  0.0  0.0  0.86  1.0

data_BaCaCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaCl2
_chemical_formula_sum   'Ba2 Ca2 Cl4'
_cell_volume   259.02
_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  0.05  0.0  0.26  1.0
  Ca  Ca1  2  0.0  0.0  0.69  1.0
  Cl  Cl2  2  0.0  0.0  0.86  1.0
  Cl  Cl3  2  0.05  0.0  0.44  1.0

Ba Ca Cl Cl
Ba Ca Cl Cl 0 2 o o o 1 3 o o o 
BaCaCl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaCaCl2 clusters. Ba(1) is bonded in a distorted single-bond geometry to one Cl(1) atom. The Ba(1)-Cl(1) bond length is 1.39 Å. Ca(1) is bonded in a linear geometry to one Cl(1) and one Cl(2) atom. The Ca(1)-Cl(1) bond length is 1.92 Å. The Ca(1)-Cl(2) bond length is 1.36 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 Ca(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Ca(1) atom.