data_ScTiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.28
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   34.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiAg2
_chemical_formula_sum   'Sc1 Ti1 Ag2'
_cell_volume   76.01
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.39  0.0  0.6  1.0
  Ag  Ag0  1  0.08  0.0  0.35  1.0
  Ag  Ag1  1  0.71  0.0  0.86  1.0

data_ScTiAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.08
_cell_length_c   5.28
_cell_angle_alpha   99.54
_cell_angle_beta   90.0
_cell_angle_gamma   107.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiAg2
_chemical_formula_sum   'Sc1 Ti1 Ag2'
_cell_volume   76.01
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.61  0.4  1.0
  Ag  Ag2  1  0.0  0.29  0.14  1.0
  Ag  Ag3  1  0.0  0.92  0.65  1.0

Sc Ti Ag Ag
Sc Ti Ag Ag 0 3 - o - 0 2 o o o 1 2 o o o 1 3 o o o 