data_Ti5Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   6.74
_cell_angle_alpha   104.73
_cell_angle_beta   104.73
_cell_angle_gamma   30.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Ag
_chemical_formula_sum   'Ti5 Ag1'
_cell_volume   103.13
_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  Ti1  1  0.69  0.0  0.82  1.0
  Ti  Ti2  1  0.74  0.0  0.2  1.0
  Ti  Ti3  1  0.57  0.0  0.9  1.0
  Ti  Ti4  1  0.38  0.0  0.37  1.0
  Ti  Ti5  1  0.12  0.0  0.12  1.0
  Ag  Ag0  1  0.83  0.0  0.01  1.0

data_Ti5Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.62
_cell_length_c   6.74
_cell_angle_alpha   104.73
_cell_angle_beta   90.0
_cell_angle_gamma   105.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Ag
_chemical_formula_sum   'Ti5 Ag1'
_cell_volume   103.13
_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  0.0  0.26  0.8  1.0
  Ti  Ti1  1  0.0  0.31  0.18  1.0
  Ti  Ti2  1  0.0  0.43  0.1  1.0
  Ti  Ti3  1  0.0  0.62  0.63  1.0
  Ti  Ti4  1  0.0  0.88  0.88  1.0
  Ag  Ag5  1  0.0  0.17  0.99  1.0

Ti Ti Ti Ti Ti Ag
Ti Ti Ti Ti Ti Ag 0 2 o o o 0 5 o o + 1 5 o o o 2 5 o o + 3 4 o o o 4 5 - o o 