data_BaSrIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrIr3
_chemical_formula_sum   'Ba1 Sr1 Ir3'
_cell_volume   140.69
_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  Ba4  1  0.6  0.6  0.6  1.0
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.6  0.0  0.6  1.0
  Ir  Ir2  1  0.6  0.6  0.0  1.0
  Ir  Ir3  1  0.0  0.6  0.6  1.0

data_BaSrIr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSrIr3
_chemical_formula_sum   'Ba3 Sr3 Ir9'
_cell_volume   422.08
_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  0.6  1.0
  Sr  Sr1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  9  0.2  0.4  0.4  1.0

Ba Sr Ir Ir Ir
Ba Sr Ir Ir Ir 0 4 + o o 0 2 o + o 0 3 o o + 0 1 + + + 1 3 - - o 1 2 - o - 1 4 o - - 
BaSrIr3 crystallizes in the trigonal R3m space group. Ba(1) is bonded to six equivalent Ir(1) atoms to form distorted corner-sharing BaIr6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.08 Å) and three longer (3.12 Å) Ba(1)-Ir(1) bond lengths. Sr(1) is bonded in a 9-coordinate geometry to nine equivalent Ir(1) atoms. There are three shorter (2.94 Å) and six longer (3.75 Å) Sr(1)-Ir(1) bond lengths. Ir(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and three equivalent Sr(1) atoms.