data_CaBe4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe4Ir
_chemical_formula_sum   'Ca1 Be4 Ir1'
_cell_volume   71.0
_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
  Be  Be0  1  0.09  0.48  0.09  1.0
  Be  Be1  1  0.48  0.09  0.09  1.0
  Be  Be2  1  0.48  0.48  0.48  1.0
  Be  Be3  1  0.09  0.09  0.48  1.0
  Ir  Ir5  1  0.93  0.93  0.93  1.0

data_CaBe4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBe4Ir
_chemical_formula_sum   'Ca3 Be12 Ir3'
_cell_volume   213.01
_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
  Be  Be1  9  0.07  0.54  0.45  1.0
  Be  Be2  3  0.0  0.0  0.52  1.0
  Ir  Ir3  3  0.0  0.0  0.07  1.0

Ca Be Be Be Be Ir
Ca Be Be Be Be Ir 0 5 - - - 0 1 o - o 0 2 - o o 0 4 o o - 1 4 o o o 1 5 - o - 1 2 o o o 1 3 o o - 1 3 - o o 2 4 o o o 2 5 o - - 2 3 o o - 2 3 o - o 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - o 
CaBe4Ir crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to three equivalent Be(2) and one Ir(1) atom. All Ca(1)-Be(2) bond lengths are 3.18 Å. The Ca(1)-Ir(1) bond length is 0.80 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to two equivalent Be(2) and one Ir(1) atom. Both Be(1)-Be(2) bond lengths are 2.48 Å. The Be(1)-Ir(1) bond length is 1.70 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1) and six equivalent Be(1) atoms. Ir(1) is bonded in a single-bond geometry to one Ca(1) and three equivalent Be(1) atoms.