data_ZrInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   121.19
_cell_angle_beta   121.19
_cell_angle_gamma   87.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInAu2
_chemical_formula_sum   'Zr1 In1 Au2'
_cell_volume   79.72
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.5  1.0
  Au  Au0  1  0.0  0.39  0.75  1.0
  Au  Au1  1  0.39  0.0  0.75  1.0

data_ZrInAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   133.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrInAu2
_chemical_formula_sum   'Zr2 In2 Au4'
_cell_volume   159.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  In  In1  2  0.0  0.5  0.5  1.0
  Au  Au2  4  0.44  0.19  0.64  1.0

Zr In Au Au
Zr In Au Au 0 2 o o - 0 2 o - - 0 3 - o - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 o o o 1 3 o o o 
ZrAu2In crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 6-coordinate geometry to four equivalent Au(1) and two equivalent In(1) atoms. There are two shorter (2.57 Å) and two longer (2.72 Å) Zr(1)-Au(1) bond lengths. There is one shorter (2.42 Å) and one longer (2.44 Å) Zr(1)-In(1) bond length. Au(1) is bonded in a 1-coordinate geometry to two equivalent Zr(1) and one In(1) atom. The Au(1)-In(1) bond length is 1.63 Å. In(1) is bonded in a distorted water-like geometry to two equivalent Zr(1) and two equivalent Au(1) atoms.