data_CaY2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Ag
_chemical_formula_sum   'Ca1 Y2 Ag1'
_cell_volume   124.19
_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
  Y  Y2  1  0.82  0.82  0.89  1.0
  Y  Y3  1  0.82  0.82  0.45  1.0
  Ag  Ag0  1  0.0  0.0  0.67  1.0

data_CaY2Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaY2Ag
_chemical_formula_sum   'Ca2 Y4 Ag2'
_cell_volume   248.37
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Y  Y1  2  0.32  0.5  0.45  1.0
  Y  Y2  2  0.32  0.5  0.89  1.0
  Ag  Ag3  2  0.0  0.0  0.67  1.0

Ca Y Y Ag
Ca Y Y Ag 0 1 - - - 1 3 + + o 2 3 + + o 