data_BaNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiIr
_chemical_formula_sum   'Ba1 Ni1 Ir1'
_cell_volume   74.17
_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  0.33  0.33  0.33  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.67  0.67  0.67  1.0

data_BaNiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNiIr
_chemical_formula_sum   'Ba3 Ni3 Ir3'
_cell_volume   222.52
_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  0.67  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.33  1.0

Ba Ni Ir
Ba Ni Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
BaIrNi crystallizes in the trigonal R3m space group. Ba(1) is bonded to four equivalent Ir(1) and four equivalent Ni(1) atoms to form distorted BaNi4Ir4 hexagonal bipyramids that share corners with six equivalent Ir(1)Ba4Ni3 hexagonal pyramids, corners with six equivalent Ni(1)Ba4Ir3 hexagonal pyramids, edges with twelve equivalent Ba(1)Ni4Ir4 hexagonal bipyramids, edges with three equivalent Ir(1)Ba4Ni3 hexagonal pyramids, and edges with three equivalent Ni(1)Ba4Ir3 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.84 Å) Ba(1)-Ir(1) bond length. There are three shorter (2.72 Å) and one longer (3.87 Å) Ba(1)-Ni(1) bond length. Ir(1) is bonded to four equivalent Ba(1) and three equivalent Ni(1) atoms to form IrBa4Ni3 hexagonal pyramids that share corners with six equivalent Ba(1)Ni4Ir4 hexagonal bipyramids, corners with four equivalent Ni(1)Ba4Ir3 hexagonal pyramids, corners with six equivalent Ir(1)Ba4Ni3 hexagonal pyramids, edges with three equivalent Ba(1)Ni4Ir4 hexagonal bipyramids, edges with six equivalent Ir(1)Ba4Ni3 hexagonal pyramids, and edges with six equivalent Ni(1)Ba4Ir3 hexagonal pyramids. All Ir(1)-Ni(1) bond lengths are 2.72 Å. Ni(1) is bonded to four equivalent Ba(1) and three equivalent Ir(1) atoms to form NiBa4Ir3 hexagonal pyramids that share corners with six equivalent Ba(1)Ni4Ir4 hexagonal bipyramids, corners with four equivalent Ir(1)Ba4Ni3 hexagonal pyramids, corners with six equivalent Ni(1)Ba4Ir3 hexagonal pyramids, edges with three equivalent Ba(1)Ni4Ir4 hexagonal bipyramids, edges with six equivalent Ir(1)Ba4Ni3 hexagonal pyramids, and edges with six equivalent Ni(1)Ba4Ir3 hexagonal pyramids.