data_Ca2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAu
_chemical_formula_sum   'Ca2 Ti1 Au1'
_cell_volume   102.85
_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  0.82  0.04  0.81  1.0
  Ca  Ca2  1  0.82  0.96  0.81  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.63  0.0  0.0  1.0

data_Ca2TiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   94.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAu
_chemical_formula_sum   'Ca2 Ti1 Au1'
_cell_volume   102.85
_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  0.81  0.82  0.04  1.0
  Ca  Ca1  1  0.81  0.82  0.96  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  -0.0  0.63  0.0  1.0

Ca Ca Ti Au