data_CaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   13.75
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl3
_chemical_formula_sum   'Ca6 Al18'
_cell_volume   520.73
_cell_formula_units_Z   6
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  Ca18  1  0.0  0.88  0.47  1.0
  Ca  Ca19  1  0.0  0.84  0.97  1.0
  Ca  Ca20  1  0.0  0.91  0.97  1.0
  Ca  Ca21  1  0.23  0.0  0.39  1.0
  Ca  Ca22  1  0.23  0.71  0.88  1.0
  Ca  Ca23  1  0.23  0.04  0.88  1.0
  Al  Al0  1  0.09  0.57  0.05  1.0
  Al  Al1  1  0.09  0.18  0.05  1.0
  Al  Al2  1  0.18  0.88  0.41  1.0
  Al  Al3  1  0.52  0.0  0.45  1.0
  Al  Al4  1  0.61  0.45  0.8  1.0
  Al  Al5  1  0.61  0.3  0.8  1.0
  Al  Al6  1  0.0  0.0  0.68  1.0
  Al  Al7  1  0.0  0.18  0.7  1.0
  Al  Al8  1  0.0  0.58  0.7  1.0
  Al  Al9  1  0.38  0.57  0.05  1.0
  Al  Al10  1  0.38  0.18  0.05  1.0
  Al  Al11  1  0.29  0.88  0.41  1.0
  Al  Al12  1  0.94  0.0  0.45  1.0
  Al  Al13  1  0.86  0.45  0.8  1.0
  Al  Al14  1  0.86  0.3  0.8  1.0
  Al  Al15  1  0.23  0.88  0.17  1.0
  Al  Al16  1  0.23  0.3  0.15  1.0
  Al  Al17  1  0.23  0.45  0.15  1.0

data_CaAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   6.47
_cell_length_c   13.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl3
_chemical_formula_sum   'Ca6 Al18'
_cell_volume   520.73
_cell_formula_units_Z   6
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  0.39  0.23  0.0  1.0
  Ca  Ca1  1  0.47  0.0  0.88  1.0
  Ca  Ca2  1  0.88  0.23  0.04  1.0
  Ca  Ca3  1  0.88  0.23  0.71  1.0
  Ca  Ca4  1  0.97  0.0  0.84  1.0
  Ca  Ca5  1  0.97  0.0  0.91  1.0
  Al  Al6  1  0.05  0.09  0.18  1.0
  Al  Al7  1  0.05  0.09  0.57  1.0
  Al  Al8  1  0.05  0.38  0.18  1.0
  Al  Al9  1  0.05  0.38  0.57  1.0
  Al  Al10  1  0.15  0.23  0.3  1.0
  Al  Al11  1  0.15  0.23  0.45  1.0
  Al  Al12  1  0.17  0.23  0.88  1.0
  Al  Al13  1  0.41  0.18  0.88  1.0
  Al  Al14  1  0.41  0.29  0.88  1.0
  Al  Al15  1  0.45  0.52  0.0  1.0
  Al  Al16  1  0.45  0.94  0.0  1.0
  Al  Al17  1  0.68  0.0  0.0  1.0
  Al  Al18  1  0.7  0.0  0.18  1.0
  Al  Al19  1  0.7  0.0  0.58  1.0
  Al  Al20  1  0.8  0.61  0.3  1.0
  Al  Al21  1  0.8  0.61  0.45  1.0
  Al  Al22  1  0.8  0.86  0.3  1.0
  Al  Al23  1  0.8  0.86  0.45  1.0

Ca Ca Ca Ca Ca Ca Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al
Ca Ca Ca Ca Ca Ca Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al 0 8 o o o 1 2 o o o 1 4 o o o 2 5 o + o 3 8 o - o 3 18 - o o 3 21 o - o 3 17 o - o 3 9 o o o 4 14 o o o 4 6 o o + 4 15 o o + 5 12 o o o 5 7 o o + 5 16 o o + 6 14 o o - 6 23 o o o 6 15 o o o 7 13 o o - 7 22 o o o 7 16 o o o 8 17 o o o 8 21 o o o 9 17 o - o 10 19 o o o 11 20 o o o 12 18 - o o 12 13 o o o 13 20 - o o 14 19 - o o 15 23 o o o 16 22 o o o 17 21 o o o 22 23 o o o 
CaAl3 crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Al(13), one Al(3), and one Al(7) atom. The Ca(1)-Al(13) bond length is 1.75 Å. The Ca(1)-Al(3) bond length is 1.20 Å. The Ca(1)-Al(7) bond length is 2.11 Å. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one Ca(3), one Ca(5), and one Al(16) atom. The Ca(2)-Ca(3) bond length is 1.09 Å. The Ca(2)-Ca(5) bond length is 2.35 Å. The Ca(2)-Al(16) bond length is 1.99 Å. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one Ca(2), one Al(16), and one Al(7) atom. The Ca(3)-Al(16) bond length is 1.99 Å. The Ca(3)-Al(7) bond length is 2.08 Å. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one Al(11), one Al(12), one Al(13), one Al(16), one Al(3), one Al(4), and one Al(7) atom. The Ca(4)-Al(11) bond length is 3.26 Å. The Ca(4)-Al(12) bond length is 1.75 Å. The Ca(4)-Al(13) bond length is 1.90 Å. The Ca(4)-Al(16) bond length is 2.11 Å. The Ca(4)-Al(3) bond length is 1.75 Å. The Ca(4)-Al(4) bond length is 1.90 Å. The Ca(4)-Al(7) bond length is 2.29 Å. In the fifth Ca site, Ca(5) is bonded in a 5-coordinate geometry to one Ca(2), one Al(1), one Al(10), one Al(16), and one Al(9) atom. The Ca(5)-Al(1) bond length is 2.34 Å. The Ca(5)-Al(10) bond length is 2.34 Å. The Ca(5)-Al(16) bond length is 2.83 Å. The Ca(5)-Al(9) bond length is 2.62 Å. In the sixth Ca site, Ca(6) is bonded in a 1-coordinate geometry to one Al(11), one Al(16), one Al(2), one Al(7), and one Al(8) atom. The Ca(6)-Al(11) bond length is 2.34 Å. The Ca(6)-Al(16) bond length is 2.83 Å. The Ca(6)-Al(2) bond length is 2.34 Å. The Ca(6)-Al(7) bond length is 1.99 Å. The Ca(6)-Al(8) bond length is 2.62 Å. There are eighteen inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Ca(5), one Al(10), one Al(18), and one Al(9) atom. The Al(1)-Al(10) bond length is 1.86 Å. The Al(1)-Al(18) bond length is 2.02 Å. The Al(1)-Al(9) bond length is 2.13 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Ca(6), one Al(11), one Al(17), and one Al(8) atom. The Al(2)-Al(11) bond length is 1.86 Å. The Al(2)-Al(17) bond length is 2.02 Å. The Al(2)-Al(8) bond length is 2.13 Å. In the third Al site, Al(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(4), one Al(12), and one Al(16) atom. The Al(3)-Al(12) bond length is 0.72 Å. The Al(3)-Al(16) bond length is 1.43 Å. In the fourth Al site, Al(4) is bonded in a single-bond geometry to one Ca(4) atom. In the fifth Al site, Al(5) is bonded in a 3-coordinate geometry to one Al(10), one Al(14), and one Al(6) atom. The Al(5)-Al(10) bond length is 2.71 Å. The Al(5)-Al(14) bond length is 1.58 Å. The Al(5)-Al(6) bond length is 2.02 Å. In the sixth Al site, Al(6) is bonded in a 3-coordinate geometry to one Al(11), one Al(15), and one Al(5) atom. The Al(6)-Al(11) bond length is 2.71 Å. The Al(6)-Al(15) bond length is 1.58 Å. In the seventh Al site, Al(7) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Ca(6), one Al(13), and one Al(8) atom. The Al(7)-Al(13) bond length is 1.43 Å. The Al(7)-Al(8) bond length is 2.42 Å. In the eighth Al site, Al(8) is bonded in a 4-coordinate geometry to one Ca(6), one Al(15), one Al(2), and one Al(7) atom. The Al(8)-Al(15) bond length is 2.05 Å. In the ninth Al site, Al(9) is bonded in a 3-coordinate geometry to one Ca(5), one Al(1), and one Al(14) atom. The Al(9)-Al(14) bond length is 2.05 Å. In the tenth Al site, Al(10) is bonded in a 4-coordinate geometry to one Ca(5), one Al(1), one Al(18), and one Al(5) atom. The Al(10)-Al(18) bond length is 2.02 Å. In the eleventh Al site, Al(11) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(6), one Al(17), one Al(2), and one Al(6) atom. The Al(11)-Al(17) bond length is 2.02 Å. In the twelfth Al site, Al(12) is bonded in a 2-coordinate geometry to one Ca(4), one Al(16), and one Al(3) atom. The Al(12)-Al(16) bond length is 1.43 Å. In the thirteenth Al site, Al(13) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(4), and one Al(7) atom. In the fourteenth Al site, Al(14) is bonded in a 3-coordinate geometry to one Al(15), one Al(5), and one Al(9) atom. The Al(14)-Al(15) bond length is 2.02 Å. In the fifteenth Al site, Al(15) is bonded in a 3-coordinate geometry to one Al(14), one Al(6), and one Al(8) atom. In the sixteenth Al site, Al(16) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), one Ca(5), one Ca(6), one Al(12), and one Al(3) atom. In the seventeenth Al site, Al(17) is bonded in a 3-coordinate geometry to one Al(11), one Al(18), and one Al(2) atom. The Al(17)-Al(18) bond length is 2.07 Å. In the eighteenth Al site, Al(18) is bonded in a 3-coordinate geometry to one Al(1), one Al(10), and one Al(17) atom.