data_BeIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr4
_chemical_formula_sum   'Be4 Ir16'
_cell_volume   284.8
_cell_formula_units_Z   4
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
  Be  Be0  1  0.81  0.81  0.81  1.0
  Be  Be1  1  0.67  0.33  0.33  1.0
  Be  Be2  1  0.33  0.67  0.33  1.0
  Be  Be3  1  0.33  0.33  0.67  1.0
  Ir  Ir4  1  0.18  0.18  0.18  1.0
  Ir  Ir5  1  0.03  0.97  0.97  1.0
  Ir  Ir6  1  0.97  0.03  0.97  1.0
  Ir  Ir7  1  0.97  0.97  0.03  1.0
  Ir  Ir8  1  0.0  0.0  0.67  1.0
  Ir  Ir9  1  0.0  0.0  0.62  1.0
  Ir  Ir10  1  0.0  0.67  0.0  1.0
  Ir  Ir11  1  0.0  0.62  0.0  1.0
  Ir  Ir12  1  0.67  0.0  0.0  1.0
  Ir  Ir13  1  0.62  0.0  0.0  1.0
  Ir  Ir14  1  0.14  0.0  0.07  1.0
  Ir  Ir15  1  0.0  0.14  0.07  1.0
  Ir  Ir16  1  0.0  0.07  0.14  1.0
  Ir  Ir17  1  0.14  0.07  0.0  1.0
  Ir  Ir18  1  0.07  0.14  0.0  1.0
  Ir  Ir19  1  0.07  0.0  0.14  1.0

data_BeIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.72
_cell_length_b   11.72
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeIr4
_chemical_formula_sum   'Be12 Ir48'
_cell_volume   854.41
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Be  Be0  9  0.22  0.44  0.11  1.0
  Be  Be1  3  0.0  0.0  0.81  1.0
  Ir  Ir2  18  0.0  0.07  0.07  1.0
  Ir  Ir3  9  0.05  0.02  0.99  1.0
  Ir  Ir4  9  0.08  0.54  0.54  1.0
  Ir  Ir5  9  0.11  0.22  0.89  1.0
  Ir  Ir6  3  0.0  0.0  0.18  1.0

Be Be Be Be Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir
BeIr4 crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 6-coordinate geometry to three equivalent Ir(2) and three equivalent Ir(3) atoms. All Be(1)-Ir(2) bond lengths are 1.34 Å. All Be(1)-Ir(3) bond lengths are 2.31 Å. In the second Be site, Be(2) is bonded in a distorted single-bond geometry to one Ir(1) and one Ir(4) atom. The Be(2)-Ir(1) bond length is 2.98 Å. The Be(2)-Ir(4) bond length is 2.56 Å. There are five inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to three equivalent Be(2) and six equivalent Ir(5) atoms. All Ir(1)-Ir(5) bond lengths are 1.14 Å. In the second Ir site, Ir(2) is bonded in a 5-coordinate geometry to one Be(1), two equivalent Ir(2), and two equivalent Ir(5) atoms. Both Ir(2)-Ir(2) bond lengths are 0.80 Å. Both Ir(2)-Ir(5) bond lengths are 0.78 Å. In the third Ir site, Ir(3) is bonded in a distorted single-bond geometry to one Be(1) and one Ir(4) atom. The Ir(3)-Ir(4) bond length is 0.34 Å. In the fourth Ir site, Ir(4) is bonded in a bent 120 degrees geometry to one Be(2) and one Ir(3) atom. In the fifth Ir site, Ir(5) is bonded in a 3-coordinate geometry to one Ir(1), one Ir(2), and two equivalent Ir(5) atoms. Both Ir(5)-Ir(5) bond lengths are 0.85 Å.