data_CaAl4Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl4Re
_chemical_formula_sum   'Ca1 Al4 Re1'
_cell_volume   101.38
_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  Ca4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.78  0.78  0.62  1.0
  Al  Al1  1  0.78  0.62  0.78  1.0
  Al  Al2  1  0.62  0.78  0.78  1.0
  Al  Al3  1  0.62  0.62  0.62  1.0
  Re  Re5  1  0.85  0.85  0.85  1.0

data_CaAl4Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaAl4Re
_chemical_formula_sum   'Ca3 Al12 Re3'
_cell_volume   304.13
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Al  Al1  9  0.11  0.05  0.27  1.0
  Al  Al2  3  0.0  0.0  0.38  1.0
  Re  Re3  3  0.0  0.0  0.15  1.0

Ca Al Al Al Al Re
Ca Al Al Al Al Re 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
CaReAl4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Re(1), three equivalent Al(1), and three equivalent Al(2) atoms. The Ca(1)-Re(1) bond length is 1.92 Å. All Ca(1)-Al(1) bond lengths are 2.66 Å. All Ca(1)-Al(2) bond lengths are 3.08 Å. Re(1) is bonded in a distorted single-bond geometry to one Ca(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Re(1)-Al(1) bond lengths are 1.65 Å. All Re(1)-Al(2) bond lengths are 3.30 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Ca(1), one Re(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.44 Å. Both Al(1)-Al(1) bond lengths are 0.83 Å. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Re(1), and three equivalent Al(1) atoms.