data_Ca2TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   138.16
_cell_angle_beta   129.3
_cell_angle_gamma   67.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAu
_chemical_formula_sum   'Ca2 Ti1 Au1'
_cell_volume   101.29
_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  0.09  0.0  0.65  1.0
  Ca  Ca2  1  0.0  0.5  0.2  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.85  1.0

data_Ca2TiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   5.0
_cell_length_c   5.84
_cell_angle_alpha   115.35
_cell_angle_beta   110.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAu
_chemical_formula_sum   'Ca2 Ti1 Au1'
_cell_volume   101.29
_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  0.0  0.65  0.56  1.0
  Ca  Ca1  1  0.5  0.7  0.7  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.85  0.85  1.0

Ca Ca Ti Au
Ca Ca Ti Au 0 3 o o o 0 1 o - o 1 2 o o o 1 3 o o - 2 3 o o - 