data_TiAl2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   30.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ag
_chemical_formula_sum   'Ti1 Al2 Ag1'
_cell_volume   67.02
_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  0.78  1.0
  Al  Al1  1  0.0  0.0  0.59  1.0
  Al  Al2  1  0.16  0.0  0.2  1.0
  Ag  Ag0  1  0.16  0.0  0.23  1.0

data_TiAl2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.32
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Ag
_chemical_formula_sum   'Ti1 Al2 Ag1'
_cell_volume   67.02
_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  0.22  0.0  0.22  1.0
  Al  Al1  1  0.41  0.0  0.41  1.0
  Al  Al2  1  0.8  0.16  0.8  1.0
  Ag  Ag3  1  0.77  0.16  0.77  1.0

Ti Al Al Ag