data_Ca2InAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   3.48
_cell_angle_alpha   100.45
_cell_angle_beta   100.45
_cell_angle_gamma   112.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InAu
_chemical_formula_sum   'Ca2 In1 Au1'
_cell_volume   117.96
_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  Ca1  1  0.15  0.4  0.65  1.0
  Ca  Ca2  1  0.15  0.6  0.65  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.45  0.0  0.0  1.0

data_Ca2InAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   112.79
_cell_angle_beta   100.45
_cell_angle_gamma   100.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InAu
_chemical_formula_sum   'Ca2 In1 Au1'
_cell_volume   117.96
_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  0.65  0.15  0.4  1.0
  Ca  Ca1  1  0.65  0.15  0.6  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.45  0.0  1.0

Ca Ca In Au
Ca Ca In Au 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o + + 1 3 o + + 2 3 - o o 2 3 o o o 
Ca2AuIn crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent In(1) atoms. The Ca(1)-Ca(2) bond length is 1.21 Å. There is one shorter (2.76 Å) and one longer (2.91 Å) Ca(1)-In(1) bond length. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to one Ca(1), one Au(1), and one In(1) atom. The Ca(2)-Au(1) bond length is 2.39 Å. The Ca(2)-In(1) bond length is 3.16 Å. Au(1) is bonded in a 1-coordinate geometry to one Ca(2) and two equivalent In(1) atoms. There is one shorter (2.81 Å) and one longer (3.42 Å) Au(1)-In(1) bond length. In(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Au(1) atoms.