data_KCaCoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaCoIr
_chemical_formula_sum   'K1 Ca1 Co1 Ir1'
_cell_volume   90.83
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.57  0.57  0.57  1.0
  Co  Co1  1  0.78  0.78  0.78  1.0
  Ir  Ir2  1  0.35  0.35  0.35  1.0

data_KCaCoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaCoIr
_chemical_formula_sum   'K3 Ca3 Co3 Ir3'
_cell_volume   272.5
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.43  1.0
  Co  Co2  3  0.0  0.0  0.22  1.0
  Ir  Ir3  3  0.0  0.0  0.65  1.0

K Ca Co Ir
KCaIrCo crystallizes in the trigonal R3m space group. K(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one Co(1) atom. All K(1)-Ir(1) bond lengths are 2.92 Å. The K(1)-Co(1) bond length is 2.67 Å. Ca(1) is bonded in a distorted linear geometry to four equivalent Ir(1) and one Co(1) atom. There is one shorter (2.67 Å) and three longer (3.25 Å) Ca(1)-Ir(1) bond lengths. The Ca(1)-Co(1) bond length is 2.67 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent K(1), four equivalent Ca(1), and three equivalent Co(1) atoms. All Ir(1)-Co(1) bond lengths are 3.16 Å. Co(1) is bonded in a distorted linear geometry to one K(1), one Ca(1), and three equivalent Ir(1) atoms.