data_ScBeBiIr
_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   ScBeBiIr
_chemical_formula_sum   'Sc1 Be1 Bi1 Ir1'
_cell_volume   71.26
_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
  Sc  Sc3  1  0.29  0.29  0.29  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.94  0.94  0.94  1.0
  Ir  Ir2  1  0.65  0.65  0.65  1.0

data_ScBeBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScBeBiIr
_chemical_formula_sum   'Sc3 Be3 Bi3 Ir3'
_cell_volume   213.77
_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
  Sc  Sc0  3  0.0  0.0  0.71  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.06  1.0
  Ir  Ir3  3  0.0  0.0  0.35  1.0

Sc Be Bi Ir
Sc Be Bi Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 o - - 1 3 - o - 1 3 - - o 2 3 + o o 2 3 o + o 2 3 o o + 
BeScIrBi crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to four equivalent Sc(1), three equivalent Ir(1), and one Bi(1) atom. There are three shorter (2.73 Å) and one longer (3.31 Å) Be(1)-Sc(1) bond length. All Be(1)-Ir(1) bond lengths are 2.70 Å. The Be(1)-Bi(1) bond length is 0.73 Å. Sc(1) is bonded in a 10-coordinate geometry to four equivalent Be(1), three equivalent Ir(1), and three equivalent Bi(1) atoms. All Sc(1)-Ir(1) bond lengths are 2.70 Å. All Sc(1)-Bi(1) bond lengths are 2.70 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), three equivalent Sc(1), and four equivalent Bi(1) atoms. There are three shorter (2.73 Å) and one longer (3.31 Å) Ir(1)-Bi(1) bond length. Bi(1) is bonded in a single-bond geometry to one Be(1), three equivalent Sc(1), and four equivalent Ir(1) atoms.