data_BaCa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Cl
_chemical_formula_sum   'Ba1 Ca2 Cl1'
_cell_volume   158.1
_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  0.08  0.0  0.26  1.0
  Ca  Ca1  1  0.0  0.0  0.01  1.0
  Ca  Ca2  1  0.08  0.0  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.87  1.0

data_BaCa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Cl
_chemical_formula_sum   'Ba1 Ca2 Cl1'
_cell_volume   158.1
_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  0.08  0.0  0.26  1.0
  Ca  Ca1  1  0.0  0.0  0.01  1.0
  Ca  Ca2  1  0.08  0.0  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.87  1.0

Ba Ca Ca Cl
BaCa2Cl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCa2Cl cluster. Ba(1) is bonded in a single-bond geometry to one Ca(1) atom. The Ba(1)-Ca(1) bond length is 2.80 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(2), and one Cl(1) atom. The Ca(1)-Ca(2) bond length is 1.39 Å. The Ca(1)-Cl(1) bond length is 1.60 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(1) and one Cl(1) atom. The Ca(2)-Cl(1) bond length is 0.39 Å. Cl(1) is bonded in a single-bond geometry to one Ca(1) and one Ca(2) atom.