data_TaSi2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2Ag
_chemical_formula_sum   'Ta1 Si2 Ag1'
_cell_volume   64.77
_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
  Ta  Ta3  1  0.75  0.75  0.45  1.0
  Si  Si1  1  0.75  0.75  0.18  1.0
  Si  Si2  1  0.0  0.0  0.48  1.0
  Ag  Ag0  1  0.0  0.0  0.15  1.0

data_TaSi2Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaSi2Ag
_chemical_formula_sum   'Ta2 Si4 Ag2'
_cell_volume   129.55
_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
  Ta  Ta0  2  0.25  0.5  0.45  1.0
  Si  Si1  2  0.0  0.0  0.48  1.0
  Si  Si2  2  0.25  0.5  0.18  1.0
  Ag  Ag3  2  0.0  0.0  0.15  1.0

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