data_CaSiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.08
_cell_angle_alpha   104.35
_cell_angle_beta   104.35
_cell_angle_gamma   120.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiAg2
_chemical_formula_sum   'Ca1 Si1 Ag2'
_cell_volume   81.79
_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  Ca2  1  0.97  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.72  0.58  0.34  1.0
  Ag  Ag1  1  0.72  0.42  0.34  1.0

data_CaSiAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.16
_cell_length_c   5.95
_cell_angle_alpha   115.31
_cell_angle_beta   104.35
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiAg2
_chemical_formula_sum   'Ca1 Si1 Ag2'
_cell_volume   81.79
_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  0.97  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.76  0.42  0.15  1.0
  Ag  Ag3  1  0.91  0.58  0.3  1.0

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