data_NaCaBiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaBiIr
_chemical_formula_sum   'Na1 Ca1 Bi1 Ir1'
_cell_volume   87.48
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.76  0.76  0.76  1.0
  Bi  Bi0  1  0.52  0.52  0.52  1.0
  Ir  Ir2  1  0.29  0.29  0.29  1.0

data_NaCaBiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCaBiIr
_chemical_formula_sum   'Na3 Ca3 Bi3 Ir3'
_cell_volume   262.43
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.24  1.0
  Bi  Bi2  3  0.0  0.0  0.48  1.0
  Ir  Ir3  3  0.0  0.0  0.71  1.0

Na Ca Bi Ir
NaCaIrBi crystallizes in the trigonal R3m space group. Na(1) is bonded in a 3-coordinate geometry to four equivalent Ca(1), three equivalent Ir(1), and six equivalent Bi(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Na(1)-Ca(1) bond lengths. All Na(1)-Ir(1) bond lengths are 2.94 Å. There are three shorter (3.37 Å) and three longer (3.70 Å) Na(1)-Bi(1) bond lengths. Ca(1) is bonded in a 14-coordinate geometry to four equivalent Na(1), six equivalent Ir(1), and four equivalent Bi(1) atoms. There are three shorter (3.37 Å) and three longer (3.70 Å) Ca(1)-Ir(1) bond lengths. There is one shorter (2.91 Å) and three longer (3.10 Å) Ca(1)-Bi(1) bond lengths. Ir(1) is bonded in a 3-coordinate geometry to three equivalent Na(1), six equivalent Ca(1), and four equivalent Bi(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Ir(1)-Bi(1) bond lengths. Bi(1) is bonded in a 14-coordinate geometry to six equivalent Na(1), four equivalent Ca(1), and four equivalent Ir(1) atoms.