data_Be4NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4NiIr
_chemical_formula_sum   'Be4 Ni1 Ir1'
_cell_volume   54.77
_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
  Be  Be0  1  0.26  0.77  0.26  1.0
  Be  Be1  1  0.77  0.26  0.26  1.0
  Be  Be2  1  0.77  0.77  0.77  1.0
  Be  Be3  1  0.26  0.26  0.77  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.51  0.51  0.51  1.0

data_Be4NiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Be4NiIr
_chemical_formula_sum   'Be12 Ni3 Ir3'
_cell_volume   164.31
_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
  Be  Be0  9  0.17  0.83  0.57  1.0
  Be  Be1  3  0.0  0.0  0.23  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.49  1.0

Be Be Be Be Ni Ir
Be4IrNi crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted linear geometry to two equivalent Be(2), one Ir(1), and one Ni(1) atom. Both Be(1)-Be(2) bond lengths are 2.13 Å. The Be(1)-Ir(1) bond length is 1.50 Å. The Be(1)-Ni(1) bond length is 1.56 Å. In the second Be site, Be(2) is bonded to six equivalent Be(1), one Ir(1), and one Ni(1) atom to form distorted corner-sharing BeBe6NiIr hexagonal bipyramids. The Be(2)-Ir(1) bond length is 2.74 Å. The Be(2)-Ni(1) bond length is 2.40 Å. Ir(1) is bonded in a 3-coordinate geometry to one Be(2) and three equivalent Be(1) atoms. Ni(1) is bonded in a 3-coordinate geometry to one Be(2) and three equivalent Be(1) atoms.