data_CaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   107.41
_cell_angle_beta   107.41
_cell_angle_gamma   113.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2
_chemical_formula_sum   'Ca2 La4'
_cell_volume   232.36
_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
  Ca  Ca0  1  0.0  0.0  0.51  1.0
  Ca  Ca1  1  0.0  0.0  0.84  1.0
  La  La2  1  0.07  0.91  0.0  1.0
  La  La3  1  0.91  0.07  0.67  1.0
  La  La4  1  0.04  0.07  0.0  1.0
  La  La5  1  0.93  0.91  0.67  1.0

data_CaLa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   107.41
_cell_angle_beta   107.41
_cell_angle_gamma   113.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2
_chemical_formula_sum   'Ca2 La4'
_cell_volume   232.36
_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
  Ca  Ca0  1  0.0  0.0  0.51  1.0
  Ca  Ca1  1  0.0  0.0  0.84  1.0
  La  La2  1  0.04  0.07  -0.0  1.0
  La  La3  1  0.07  0.91  -0.0  1.0
  La  La4  1  0.91  0.07  0.67  1.0
  La  La5  1  0.93  0.91  0.67  1.0

Ca Ca La La La La
Ca Ca La La La La 0 5 - - o 0 3 - o o 1 5 - - o 1 4 o o + 1 3 - o o 2 4 o + o 3 5 o - o 
CaLa2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaLa2 cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one La(2) and one La(4) atom. The Ca(1)-La(2) bond length is 1.44 Å. The Ca(1)-La(4) bond length is 1.49 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), and one La(4) atom. The Ca(2)-La(1) bond length is 1.44 Å. The Ca(2)-La(2) bond length is 1.37 Å. The Ca(2)-La(3) bond length is 0.95 Å. The Ca(2)-La(4) bond length is 0.93 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one Ca(2) and one La(3) atom. The La(1)-La(3) bond length is 1.12 Å. In the second La site, La(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one La(4) atom. The La(2)-La(4) bond length is 1.12 Å. In the third La site, La(3) is bonded in a distorted L-shaped geometry to one Ca(2) and one La(1) atom. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one La(2) atom.