data_TiAl2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   129.55
_cell_angle_beta   129.55
_cell_angle_gamma   74.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Co
_chemical_formula_sum   'Ti1 Al2 Co1'
_cell_volume   55.39
_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
  Ti  Ti3  1  0.0  0.0  0.65  1.0
  Al  Al0  1  0.0  0.95  0.82  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.95  0.0  0.82  1.0

data_TiAl2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   4.57
_cell_angle_alpha   115.23
_cell_angle_beta   115.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Co
_chemical_formula_sum   'Ti1 Al2 Co1'
_cell_volume   55.39
_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
  Ti  Ti0  1  0.65  0.65  0.65  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.88  0.82  0.88  1.0
  Co  Co3  1  0.82  0.88  0.88  1.0

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