data_Ca2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   128.92
_cell_angle_beta   128.92
_cell_angle_gamma   75.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAl
_chemical_formula_sum   'Ca2 Ti1 Al1'
_cell_volume   101.34
_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  0.4  0.0  0.2  1.0
  Ca  Ca2  1  0.0  0.0  0.41  1.0
  Ti  Ti3  1  0.0  0.4  0.2  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ca2TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.56
_cell_angle_alpha   115.54
_cell_angle_beta   115.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiAl
_chemical_formula_sum   'Ca2 Ti1 Al1'
_cell_volume   101.34
_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  0.59  0.0  0.59  1.0
  Ca  Ca1  1  0.8  0.0  0.19  1.0
  Ti  Ti2  1  0.19  0.4  0.19  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ca Ca Ti Al
Ca Ca Ti Al 0 3 o o o 0 1 + o o 1 2 o - o 1 3 o o o 2 3 o o o 