data_Sr2CdIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CdIr
_chemical_formula_sum   'Sr2 Cd1 Ir1'
_cell_volume   101.53
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.85  0.85  0.85  1.0
  Cd  Cd0  1  0.7  0.7  0.7  1.0
  Ir  Ir1  1  0.55  0.55  0.55  1.0

data_Sr2CdIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sr2CdIr
_chemical_formula_sum   'Sr6 Cd3 Ir3'
_cell_volume   304.58
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Sr  Sr1  3  0.0  0.0  0.15  1.0
  Cd  Cd2  3  0.0  0.0  0.3  1.0
  Ir  Ir3  3  0.0  0.0  0.45  1.0

Sr Sr Cd Ir
Sr Sr Cd Ir 0 1 - - - 1 2 o o o 2 3 o o o 
Sr2IrCd crystallizes in the trigonal R3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Sr(2) and three equivalent Cd(1) atoms to form distorted corner-sharing SrSrCd3 trigonal pyramids. The Sr(1)-Sr(2) bond length is 1.91 Å. All Sr(1)-Cd(1) bond lengths are 3.06 Å. In the second Sr site, Sr(2) is bonded in a distorted single-bond geometry to one Sr(1), three equivalent Ir(1), and one Cd(1) atom. All Sr(2)-Ir(1) bond lengths are 3.06 Å. The Sr(2)-Cd(1) bond length is 1.91 Å. Ir(1) is bonded in a distorted single-bond geometry to three equivalent Sr(2) and one Cd(1) atom. The Ir(1)-Cd(1) bond length is 1.91 Å. Cd(1) is bonded in a distorted linear geometry to one Sr(2), three equivalent Sr(1), and one Ir(1) atom.