data_SrTi2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.31
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   97.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Ag
_chemical_formula_sum   'Sr1 Ti2 Ag1'
_cell_volume   90.86
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.95  0.66  0.66  1.0
  Ti  Ti3  1  0.41  0.66  0.88  1.0
  Ag  Ag0  1  0.18  0.0  0.77  1.0

data_SrTi2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.31
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   97.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Ag
_chemical_formula_sum   'Sr1 Ti2 Ag1'
_cell_volume   90.86
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.41  0.66  0.88  1.0
  Ti  Ti2  1  0.95  0.66  0.66  1.0
  Ag  Ag3  1  0.18  0.0  0.77  1.0

Sr Ti Ti Ag
Sr Ti Ti Ag 0 3 o o - 1 3 + + o 1 2 + o o 2 3 o + o 