data_CaLaNbZn
_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   CaLaNbZn
_chemical_formula_sum   'Ca1 La1 Nb1 Zn1'
_cell_volume   100.02
_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  0.0  1.0
  La  La1  1  0.53  0.53  0.53  1.0
  Nb  Nb2  1  0.68  0.68  0.68  1.0
  Zn  Zn3  1  0.84  0.84  0.84  1.0

data_CaLaNbZn
_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   CaLaNbZn
_chemical_formula_sum   'Ca3 La3 Nb3 Zn3'
_cell_volume   300.05
_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
  La  La1  3  0.0  0.0  0.47  1.0
  Nb  Nb2  3  0.0  0.0  0.32  1.0
  Zn  Zn3  3  0.0  0.0  0.16  1.0

Ca La Nb Zn
Ca La Nb Zn 0 3 - - - 1 2 o o o 2 3 o o o 
CaLaNbZn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Zn(1) atom. All Ca(1)-Nb(1) bond lengths are 3.02 Å. The Ca(1)-Zn(1) bond length is 2.01 Å. La(1) is bonded in a distorted single-bond geometry to one Nb(1) and three equivalent Zn(1) atoms. The La(1)-Nb(1) bond length is 2.01 Å. All La(1)-Zn(1) bond lengths are 3.02 Å. Nb(1) is bonded to three equivalent Ca(1), one La(1), and one Zn(1) atom to form distorted NbCa3LaZn trigonal bipyramids that share corners with six equivalent Nb(1)Ca3LaZn trigonal bipyramids and edges with three equivalent Zn(1)CaLa3Nb trigonal bipyramids. The Nb(1)-Zn(1) bond length is 2.01 Å. Zn(1) is bonded to one Ca(1), three equivalent La(1), and one Nb(1) atom to form distorted ZnCaLa3Nb trigonal bipyramids that share corners with six equivalent Zn(1)CaLa3Nb trigonal bipyramids and edges with three equivalent Nb(1)Ca3LaZn trigonal bipyramids.