data_BaCa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   148.29
_cell_angle_beta   130.19
_cell_angle_gamma   60.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Al
_chemical_formula_sum   'Ba1 Ca2 Al1'
_cell_volume   154.7
_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  Ba1  1  0.0  0.0  0.31  1.0
  Ca  Ca2  1  0.99  0.0  0.49  1.0
  Ca  Ca3  1  0.0  0.07  0.83  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_BaCa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   6.15
_cell_length_c   7.3
_cell_angle_alpha   114.91
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Al
_chemical_formula_sum   'Ba1 Ca2 Al1'
_cell_volume   154.7
_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  0.69  0.69  0.69  1.0
  Ca  Ca1  1  0.17  0.25  0.25  1.0
  Ca  Ca2  1  0.51  0.51  0.51  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ba Ca Ca Al
Ba Ca Ca Al 0 1 - o o 1 2 + o o 2 3 o o + 
BaCa2Al crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaCa2Al cluster. Ba(1) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. The Ba(1)-Ca(1) bond length is 1.30 Å. The Ba(1)-Al(1) bond length is 2.27 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Al(1) atom. The Ca(2)-Al(1) bond length is 1.75 Å. Al(1) is bonded in a linear geometry to one Ba(1) and one Ca(2) atom.