data_ScFe2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   137.35
_cell_angle_beta   133.0
_cell_angle_gamma   65.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Ag
_chemical_formula_sum   'Sc1 Fe2 Ag1'
_cell_volume   61.62
_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  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.11  1.0
  Fe  Fe2  1  0.82  0.0  0.11  1.0
  Ag  Ag0  1  0.0  0.0  0.22  1.0

data_ScFe2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.0
_cell_length_c   5.02
_cell_angle_alpha   113.5
_cell_angle_beta   111.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Ag
_chemical_formula_sum   'Sc1 Fe2 Ag1'
_cell_volume   61.62
_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
  Fe  Fe1  1  0.71  0.89  0.71  1.0
  Fe  Fe2  1  0.89  0.89  0.89  1.0
  Ag  Ag3  1  0.78  0.78  0.78  1.0

Sc Fe Fe Ag
Sc Fe Fe Ag 0 1 o o o 1 3 o o o 2 3 + o o 