data_Ca2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Au
_chemical_formula_sum   'Ca4 Au2'
_cell_volume   168.92
_cell_formula_units_Z   2
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  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.47  1.0
  Ca  Ca4  1  0.65  0.53  0.2  1.0
  Ca  Ca5  1  0.0  0.06  0.73  1.0
  Au  Au0  1  0.65  0.53  0.73  1.0
  Au  Au1  1  0.0  0.06  0.2  1.0

data_Ca2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Au
_chemical_formula_sum   'Ca4 Au2'
_cell_volume   168.92
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.47  1.0
  Ca  Ca2  1  0.0  0.06  0.73  1.0
  Ca  Ca3  1  0.65  0.53  0.2  1.0
  Au  Au4  1  0.0  0.06  0.2  1.0
  Au  Au5  1  0.65  0.53  0.73  1.0

Ca Ca Ca Ca Au Au
Ca Ca Ca Ca Au Au 0 5 o o o 0 2 - - o 0 3 o o - 0 4 - - - 1 5 o o o 1 3 o o o 1 2 - - o 1 4 - - o 2 5 o o o 2 5 + + o 2 4 o o - 3 4 o o o 3 4 - - o 
Ca2Au crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(4), one Au(2), and two equivalent Au(1) atoms. The Ca(1)-Ca(4) bond length is 1.88 Å. The Ca(1)-Au(2) bond length is 1.43 Å. There is one shorter (2.90 Å) and one longer (3.68 Å) Ca(1)-Au(1) bond length. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(4), one Au(2), and two equivalent Au(1) atoms. The Ca(2)-Ca(4) bond length is 1.88 Å. The Ca(2)-Au(2) bond length is 1.88 Å. There is one shorter (2.90 Å) and one longer (3.68 Å) Ca(2)-Au(1) bond length. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to two equivalent Au(1) and two equivalent Au(2) atoms. There is one shorter (3.24 Å) and one longer (3.70 Å) Ca(3)-Au(1) bond length. There is one shorter (2.48 Å) and one longer (3.09 Å) Ca(3)-Au(2) bond length. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), and three equivalent Au(1) atoms. There are a spread of Ca(4)-Au(1) bond distances ranging from 2.48-3.77 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and three equivalent Ca(4) atoms. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Ca(3) atoms.