data_Sc2SiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiAg
_chemical_formula_sum   'Sc2 Si1 Ag1'
_cell_volume   76.13
_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  0.27  0.0  0.84  1.0
  Sc  Sc2  1  0.0  0.27  0.84  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.27  0.27  0.0  1.0

data_Sc2SiAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   3.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2SiAg
_chemical_formula_sum   'Sc4 Si2 Ag2'
_cell_volume   152.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.14  0.14  0.84  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ag  Ag2  2  0.27  0.0  0.0  1.0

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