data_CaSi2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Ag
_chemical_formula_sum   'Ca1 Si2 Ag1'
_cell_volume   77.15
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.49  0.12  0.52  1.0
  Si  Si3  1  0.49  0.88  0.52  1.0
  Ag  Ag0  1  0.98  0.0  0.0  1.0

data_CaSi2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   109.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2Ag
_chemical_formula_sum   'Ca1 Si2 Ag1'
_cell_volume   77.15
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.52  0.49  0.12  1.0
  Si  Si2  1  0.52  0.49  0.88  1.0
  Ag  Ag3  1  0.0  0.98  0.0  1.0

Ca Si Si Ag
Ca Si Si Ag 0 3 - o o 1 2 o - o 