data_TiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2
_chemical_formula_sum   'Ti2 Ag4'
_cell_volume   105.82
_cell_formula_units_Z   2
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  Ti4  1  0.46  0.76  0.18  1.0
  Ti  Ti5  1  0.46  0.24  0.55  1.0
  Ag  Ag0  1  0.46  0.94  0.18  1.0
  Ag  Ag1  1  0.46  0.06  0.55  1.0
  Ag  Ag2  1  0.46  0.13  0.55  1.0
  Ag  Ag3  1  0.46  0.87  0.18  1.0

data_TiAg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.91
_cell_length_b   4.73
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiAg2
_chemical_formula_sum   'Ti2 Ag4'
_cell_volume   105.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.24  0.32  0.74  1.0
  Ag  Ag1  2  0.06  0.32  0.56  1.0
  Ag  Ag2  2  0.13  0.32  0.63  1.0

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