data_Sc4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   7.83
_cell_angle_alpha   128.76
_cell_angle_beta   128.76
_cell_angle_gamma   33.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ag
_chemical_formula_sum   'Sc4 Ag1'
_cell_volume   114.87
_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  Sc1  1  0.61  0.0  0.19  1.0
  Sc  Sc2  1  0.43  0.0  0.85  1.0
  Sc  Sc3  1  0.73  0.0  0.07  1.0
  Sc  Sc4  1  0.56  0.0  0.73  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Sc4Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.9
_cell_length_c   6.19
_cell_angle_alpha   80.72
_cell_angle_beta   73.88
_cell_angle_gamma   73.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ag
_chemical_formula_sum   'Sc4 Ag1'
_cell_volume   114.87
_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  0.42  0.19  1.0
  Sc  Sc1  1  0.0  0.58  0.85  1.0
  Sc  Sc2  1  0.0  0.66  0.07  1.0
  Sc  Sc3  1  0.0  0.82  0.73  1.0
  Ag  Ag4  1  0.0  0.0  0.0  1.0

Sc Sc Sc Sc Ag
Sc Sc Sc Sc Ag 0 2 o o o 1 3 o o o 1 2 o o + 2 4 + o o 3 4 + o + 