data_CaLaBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaBiIr
_chemical_formula_sum   'Ca1 La1 Bi1 Ir1'
_cell_volume   98.03
_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  0.0  0.0  0.0  1.0
  La  La3  1  0.49  0.49  0.49  1.0
  Bi  Bi0  1  0.83  0.83  0.83  1.0
  Ir  Ir2  1  0.66  0.66  0.66  1.0

data_CaLaBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaBiIr
_chemical_formula_sum   'Ca3 La3 Bi3 Ir3'
_cell_volume   294.08
_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  0.51  1.0
  Bi  Bi2  3  0.0  0.0  0.17  1.0
  Ir  Ir3  3  0.0  0.0  0.34  1.0

Ca La Bi Ir
Ca La Bi Ir 0 2 - - - 1 3 o o o 2 3 o o o 
CaLaIrBi crystallizes in the trigonal R3m space group. Ca(1) is bonded to three equivalent Ir(1) and one Bi(1) atom to form distorted CaBiIr3 trigonal pyramids that share  a cornercorner with one Ir(1)Ca3LaBi trigonal bipyramid, corners with three equivalent Bi(1)CaLa3Ir trigonal bipyramids, and corners with six equivalent Ca(1)BiIr3 trigonal pyramids. All Ca(1)-Ir(1) bond lengths are 2.99 Å. The Ca(1)-Bi(1) bond length is 2.16 Å. La(1) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Bi(1) atoms. The La(1)-Ir(1) bond length is 2.16 Å. All La(1)-Bi(1) bond lengths are 2.99 Å. Ir(1) is bonded to three equivalent Ca(1), one La(1), and one Bi(1) atom to form distorted IrCa3LaBi trigonal bipyramids that share corners with six equivalent Ir(1)Ca3LaBi trigonal bipyramids,  a cornercorner with one Ca(1)BiIr3 trigonal pyramid, and edges with three equivalent Bi(1)CaLa3Ir trigonal bipyramids. The Ir(1)-Bi(1) bond length is 2.16 Å. Bi(1) is bonded to one Ca(1), three equivalent La(1), and one Ir(1) atom to form distorted BiCaLa3Ir trigonal bipyramids that share corners with six equivalent Bi(1)CaLa3Ir trigonal bipyramids, corners with three equivalent Ca(1)BiIr3 trigonal pyramids, and edges with three equivalent Ir(1)Ca3LaBi trigonal bipyramids.