data_Ca2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   130.08
_cell_angle_beta   130.08
_cell_angle_gamma   73.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAu
_chemical_formula_sum   'Ca2 Ti1 Au1'
_cell_volume   100.36
_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
  Ca  Ca1  1  0.0  0.36  0.25  1.0
  Ca  Ca2  1  0.36  0.0  0.25  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.49  1.0

data_Ca2TiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   126.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TiAu
_chemical_formula_sum   'Ca4 Ti2 Au2'
_cell_volume   200.72
_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
  Ca  Ca0  4  0.43  0.32  0.12  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.01  0.5  0.51  1.0

Ca Ca Ti Au
Ca2TiAu crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent Au(1) atoms. The Ca(1)-Ti(1) bond length is 1.56 Å. There are a spread of Ca(1)-Au(1) bond distances ranging from 2.88-3.30 Å. Ti(1) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent Au(1) atoms. There is one shorter (2.76 Å) and one longer (2.84 Å) Ti(1)-Au(1) bond length. Au(1) is bonded in a 8-coordinate geometry to six equivalent Ca(1) and two equivalent Ti(1) atoms.