data_BaHfSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfSnIr
_chemical_formula_sum   'Ba1 Hf1 Sn1 Ir1'
_cell_volume   91.77
_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
  Ba  Ba0  1  0.58  0.58  0.58  1.0
  Hf  Hf1  1  0.79  0.79  0.79  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.37  0.37  0.37  1.0

data_BaHfSnIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHfSnIr
_chemical_formula_sum   'Ba3 Hf3 Sn3 Ir3'
_cell_volume   275.32
_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  0.42  1.0
  Hf  Hf1  3  0.0  0.0  0.21  1.0
  Sn  Sn2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.63  1.0

Ba Hf Sn Ir
BaHfIrSn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Hf(1), four equivalent Ir(1), and three equivalent Sn(1) atoms. There is one shorter (2.60 Å) and three longer (3.30 Å) Ba(1)-Hf(1) bond lengths. There is one shorter (2.60 Å) and three longer (3.30 Å) Ba(1)-Ir(1) bond lengths. All Ba(1)-Sn(1) bond lengths are 3.11 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Ir(1), and four equivalent Sn(1) atoms. All Hf(1)-Ir(1) bond lengths are 3.11 Å. There is one shorter (2.60 Å) and three longer (3.30 Å) Hf(1)-Sn(1) bond lengths. Ir(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1), three equivalent Hf(1), and three equivalent Sn(1) atoms. All Ir(1)-Sn(1) bond lengths are 2.96 Å. Sn(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Hf(1), and three equivalent Ir(1) atoms.