data_Ca4TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4TeIr
_chemical_formula_sum   'Ca4 Te1 Ir1'
_cell_volume   170.78
_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
  Ca  Ca0  1  0.5  0.5  0.31  1.0
  Ca  Ca1  1  0.5  0.31  0.5  1.0
  Ca  Ca2  1  0.31  0.5  0.5  1.0
  Ca  Ca3  1  0.31  0.31  0.31  1.0
  Te  Te5  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.61  0.61  0.61  1.0

data_Ca4TeIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   15.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4TeIr
_chemical_formula_sum   'Ca12 Te3 Ir3'
_cell_volume   512.33
_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
  Ca  Ca0  9  0.12  0.06  0.57  1.0
  Ca  Ca1  3  0.0  0.0  0.69  1.0
  Te  Te2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.39  1.0

Ca Ca Ca Ca Te Ir
Ca4IrTe crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(2), two equivalent Ca(1), two equivalent Ir(1), and two equivalent Te(1) atoms. The Ca(1)-Ca(2) bond length is 2.00 Å. Both Ca(1)-Ca(1) bond lengths are 1.15 Å. There is one shorter (2.69 Å) and one longer (3.84 Å) Ca(1)-Ir(1) bond length. Both Ca(1)-Te(1) bond lengths are 3.65 Å. In the second Ca site, Ca(2) is bonded in a distorted q6 geometry to three equivalent Ca(1), three equivalent Ir(1), and three equivalent Te(1) atoms. All Ca(2)-Ir(1) bond lengths are 3.64 Å. All Ca(2)-Te(1) bond lengths are 3.61 Å. Ir(1) is bonded in a 9-coordinate geometry to three equivalent Ca(2) and six equivalent Ca(1) atoms. Te(1) is bonded in a 9-coordinate geometry to three equivalent Ca(2) and six equivalent Ca(1) atoms.