data_BaScBeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScBeIr
_chemical_formula_sum   'Ba1 Sc1 Be1 Ir1'
_cell_volume   78.49
_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
  Ba  Ba0  1  0.7  0.7  0.7  1.0
  Sc  Sc3  1  0.4  0.4  0.4  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.1  0.1  0.1  1.0

data_BaScBeIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaScBeIr
_chemical_formula_sum   'Ba3 Sc3 Be3 Ir3'
_cell_volume   235.48
_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
  Ba  Ba0  3  0.0  0.0  0.3  1.0
  Sc  Sc1  3  0.0  0.0  0.6  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.9  1.0

Ba Sc Be Ir
Ba Sc Be Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o + + 0 2 + o + 0 2 + + o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 
BaBeScIr crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Be(1), four equivalent Sc(1), and three equivalent Ir(1) atoms. There are three shorter (2.80 Å) and one longer (3.54 Å) Ba(1)-Be(1) bond length. There are three shorter (2.80 Å) and one longer (3.54 Å) Ba(1)-Sc(1) bond length. All Ba(1)-Ir(1) bond lengths are 2.88 Å. Be(1) is bonded in a single-bond geometry to four equivalent Ba(1), three equivalent Sc(1), and one Ir(1) atom. All Be(1)-Sc(1) bond lengths are 2.88 Å. The Be(1)-Ir(1) bond length is 1.15 Å. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Be(1), and four equivalent Ir(1) atoms. There are three shorter (2.80 Å) and one longer (3.54 Å) Sc(1)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to three equivalent Ba(1), one Be(1), and four equivalent Sc(1) atoms.