data_BaCaIrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaIrAu
_chemical_formula_sum   'Ba1 Ca1 Ir1 Au1'
_cell_volume   95.36
_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
  Ba  Ba1  1  0.81  0.81  0.81  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.63  0.63  0.63  1.0
  Au  Au0  1  0.44  0.44  0.44  1.0

data_BaCaIrAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaIrAu
_chemical_formula_sum   'Ba3 Ca3 Ir3 Au3'
_cell_volume   286.07
_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
  Ba  Ba0  3  0.0  0.0  0.19  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.37  1.0
  Au  Au3  3  0.0  0.0  0.56  1.0

Ba Ca Ir Au
Ba Ca Ir Au 0 2 o o o 0 1 + + + 0 3 + o o 0 3 o + o 0 3 o o + 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o o o 
BaCaIrAu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ir(1), and three equivalent Au(1) atoms. The Ba(1)-Ca(1) bond length is 2.35 Å. The Ba(1)-Ir(1) bond length is 2.35 Å. All Ba(1)-Au(1) bond lengths are 3.00 Å. Ca(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ir(1), and three equivalent Au(1) atoms. All Ca(1)-Ir(1) bond lengths are 3.00 Å. All Ca(1)-Au(1) bond lengths are 3.25 Å. Ir(1) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ca(1), and one Au(1) atom. The Ir(1)-Au(1) bond length is 2.35 Å. Au(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Ca(1), and one Ir(1) atom.