data_Ca4Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Al3
_chemical_formula_sum   'Ca4 Al3'
_cell_volume   193.96
_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  Ca3  1  0.0  0.0  0.74  1.0
  Ca  Ca4  1  0.0  0.0  0.72  1.0
  Ca  Ca5  1  0.0  0.4  0.0  1.0
  Ca  Ca6  1  0.94  0.7  0.0  1.0
  Al  Al0  1  0.47  0.55  0.23  1.0
  Al  Al1  1  0.94  0.0  0.23  1.0
  Al  Al2  1  0.53  0.55  0.23  1.0

data_Ca4Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Al3
_chemical_formula_sum   'Ca4 Al3'
_cell_volume   193.96
_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  0.0  0.0  0.72  1.0
  Ca  Ca1  1  0.0  0.0  0.74  1.0
  Ca  Ca2  1  0.0  0.4  0.0  1.0
  Ca  Ca3  1  0.94  0.7  0.0  1.0
  Al  Al4  1  0.47  0.55  0.23  1.0
  Al  Al5  1  0.53  0.55  0.23  1.0
  Al  Al6  1  0.94  0.0  0.23  1.0

Ca Ca Ca Ca Al Al Al
Ca4Al3 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Ca(4) atom. The Ca(1)-Ca(2) bond length is 0.16 Å. The Ca(1)-Ca(4) bond length is 2.32 Å. In the second Ca site, Ca(2) is bonded in a distorted linear geometry to one Ca(1) and one Al(2) atom. The Ca(2)-Al(2) bond length is 3.17 Å. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one Ca(4), one Al(1), and one Al(2) atom. The Ca(3)-Ca(4) bond length is 1.96 Å. The Ca(3)-Al(1) bond length is 2.88 Å. The Ca(3)-Al(2) bond length is 2.66 Å. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Al(2), and one Al(3) atom. The Ca(4)-Al(2) bond length is 2.32 Å. The Ca(4)-Al(3) bond length is 2.61 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one Al(3) atom. The Al(1)-Al(3) bond length is 0.34 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one Ca(4) atom. In the third Al site, Al(3) is bonded in a 1-coordinate geometry to one Ca(4) and one Al(1) atom.