data_CaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl3
_chemical_formula_sum   'Ca1 Cl3'
_cell_volume   95.95
_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
  Ca  Ca0  1  0.65  0.0  0.0  1.0
  Cl  Cl1  1  0.32  0.23  0.57  1.0
  Cl  Cl2  1  0.32  0.77  0.57  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_CaCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCl3
_chemical_formula_sum   'Ca1 Cl3'
_cell_volume   95.95
_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
  Ca  Ca0  1  0.65  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.32  0.77  0.57  1.0
  Cl  Cl3  1  0.32  0.23  0.57  1.0

Ca Cl Cl Cl
Ca Cl Cl Cl 0 3 + o o 1 2 o o o 1 2 o - o 
CaCl3 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Cl(3), two equivalent Cl(1), and two equivalent Cl(2) atoms. The Ca(1)-Cl(3) bond length is 1.56 Å. There is one shorter (2.98 Å) and one longer (3.51 Å) Ca(1)-Cl(1) bond length. There is one shorter (2.69 Å) and one longer (3.27 Å) Ca(1)-Cl(2) bond length. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Cl(3), and two equivalent Cl(2) atoms. The Cl(1)-Cl(3) bond length is 2.69 Å. There is one shorter (2.06 Å) and one longer (2.35 Å) Cl(1)-Cl(2) bond length. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cl(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Ca(1) and one Cl(1) atom.