data_SrCa4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa4Ir
_chemical_formula_sum   'Sr1 Ca4 Ir1'
_cell_volume   205.79
_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  Sr5  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.84  0.84  0.53  1.0
  Ca  Ca1  1  0.84  0.53  0.84  1.0
  Ca  Ca2  1  0.53  0.84  0.84  1.0
  Ca  Ca3  1  0.53  0.53  0.53  1.0
  Ir  Ir4  1  0.03  0.03  0.03  1.0

data_SrCa4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   16.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrCa4Ir
_chemical_formula_sum   'Sr3 Ca12 Ir3'
_cell_volume   617.36
_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
  Ca  Ca1  9  0.21  0.1  0.26  1.0
  Ca  Ca2  3  0.0  0.0  0.47  1.0
  Ir  Ir3  3  0.0  0.0  0.97  1.0

Sr Ca Ca Ca Ca Ir
SrCa4Ir crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to one Ir(1) atom. The Sr(1)-Ir(1) bond length is 0.47 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one Ir(1) atom. Both Ca(1)-Ca(1) bond lengths are 2.09 Å. There is one shorter (3.62 Å) and two longer (3.94 Å) Ca(1)-Ca(2) bond lengths. The Ca(1)-Ir(1) bond length is 2.71 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to nine equivalent Ca(1) atoms. Ir(1) is bonded in a single-bond geometry to one Sr(1) and three equivalent Ca(1) atoms.