data_KCaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   153.36
_cell_angle_beta   153.36
_cell_angle_gamma   38.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaCl2
_chemical_formula_sum   'K1 Ca1 Cl2'
_cell_volume   148.66
_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
  K  K3  1  0.0  0.0  0.55  1.0
  Ca  Ca0  1  0.0  0.08  0.28  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.08  0.0  0.28  1.0

data_KCaCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   9.05
_cell_angle_alpha   103.32
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaCl2
_chemical_formula_sum   'K1 Ca1 Cl2'
_cell_volume   148.66
_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
  K  K0  1  0.45  0.0  0.45  1.0
  Ca  Ca1  1  0.81  0.08  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.72  0.0  0.81  1.0

K Ca Cl Cl
K Ca Cl Cl 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
KCaCl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KCaCl2 cluster. K(1) is bonded in a distorted single-bond geometry to one Cl(2) atom. The K(1)-Cl(2) bond length is 3.21 Å. Ca(1) is bonded in a single-bond geometry to one Cl(1) and one Cl(2) atom. The Ca(1)-Cl(1) bond length is 1.86 Å. The Ca(1)-Cl(2) bond length is 0.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ca(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one K(1) and one Ca(1) atom.