data_CaLaAlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaAlZn
_chemical_formula_sum   'Ca1 La1 Al1 Zn1'
_cell_volume   99.85
_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  Ca1  1  0.68  0.68  0.68  1.0
  La  La2  1  0.84  0.84  0.84  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.52  0.52  0.52  1.0

data_CaLaAlZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaAlZn
_chemical_formula_sum   'Ca3 La3 Al3 Zn3'
_cell_volume   299.55
_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  0.32  1.0
  La  La1  3  0.0  0.0  0.16  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.48  1.0

Ca La Al Zn
Ca La Al Zn 0 3 o o o 0 1 o o o 1 2 + + + 
CaLaZnAl crystallizes in the trigonal R3m space group. Ca(1) is bonded to one La(1), one Zn(1), and three equivalent Al(1) atoms to form distorted CaLaAl3Zn trigonal bipyramids that share corners with six equivalent Ca(1)LaAl3Zn trigonal bipyramids,  a cornercorner with one Al(1)Ca3La trigonal pyramid, and edges with three equivalent La(1)CaAlZn3 trigonal bipyramids. The Ca(1)-La(1) bond length is 2.03 Å. The Ca(1)-Zn(1) bond length is 2.03 Å. All Ca(1)-Al(1) bond lengths are 3.01 Å. La(1) is bonded to one Ca(1), three equivalent Zn(1), and one Al(1) atom to form distorted LaCaAlZn3 trigonal bipyramids that share corners with six equivalent La(1)CaAlZn3 trigonal bipyramids, corners with three equivalent Al(1)Ca3La trigonal pyramids, and edges with three equivalent Ca(1)LaAl3Zn trigonal bipyramids. All La(1)-Zn(1) bond lengths are 3.01 Å. The La(1)-Al(1) bond length is 2.03 Å. Zn(1) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent La(1) atoms. Al(1) is bonded to three equivalent Ca(1) and one La(1) atom to form distorted AlCa3La trigonal pyramids that share  a cornercorner with one Ca(1)LaAl3Zn trigonal bipyramid, corners with three equivalent La(1)CaAlZn3 trigonal bipyramids, and corners with six equivalent Al(1)Ca3La trigonal pyramids.