data_Ca4IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4IrSe
_chemical_formula_sum   'Ca4 Ir1 Se1'
_cell_volume   163.23
_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  0.41  0.41  0.26  1.0
  Ca  Ca1  1  0.41  0.26  0.41  1.0
  Ca  Ca2  1  0.26  0.41  0.41  1.0
  Ca  Ca3  1  0.26  0.26  0.26  1.0
  Ir  Ir4  1  0.51  0.51  0.51  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_Ca4IrSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4IrSe
_chemical_formula_sum   'Ca12 Ir3 Se3'
_cell_volume   489.68
_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  0.1  0.05  0.64  1.0
  Ca  Ca1  3  0.0  0.0  0.74  1.0
  Ir  Ir2  3  0.0  0.0  0.49  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ir Se
Ca Ca Ca Ca Ir Se 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + o o 0 5 o + o 0 5 o o + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o + 3 5 + o o 3 5 o + o 3 5 o o + 3 5 o o o 
Ca4IrSe 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), one Ir(1), and two equivalent Se(1) atoms. The Ca(1)-Ca(2) bond length is 1.62 Å. Both Ca(1)-Ca(1) bond lengths are 0.94 Å. The Ca(1)-Ir(1) bond length is 2.22 Å. Both Ca(1)-Se(1) bond lengths are 3.33 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ir(1) atoms. All Ca(2)-Ir(1) bond lengths are 3.78 Å. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ca(2) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms.