data_Ba2YAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.6
_cell_length_b   11.6
_cell_length_c   11.6
_cell_angle_alpha   20.51
_cell_angle_beta   20.51
_cell_angle_gamma   20.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YAg
_chemical_formula_sum   'Ba2 Y1 Ag1'
_cell_volume   167.5
_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
  Ba  Ba1  1  0.0  0.0  0.13  1.0
  Ba  Ba2  1  0.0  0.0  0.91  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.02  1.0

data_Ba2YAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.15
_cell_length_b   4.13
_cell_length_c   11.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2YAg
_chemical_formula_sum   'Ba4 Y2 Ag2'
_cell_volume   334.99
_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
  Ba  Ba0  2  0.0  0.0  0.09  1.0
  Ba  Ba1  2  0.0  0.0  0.87  1.0
  Y  Y2  2  0.0  0.0  0.0  1.0
  Ag  Ag3  2  0.0  0.0  0.98  1.0

Ba Ba Y Ag
Ba Ba Y Ag 0 3 o o o 0 2 o o o 1 2 o o + 2 3 o o o 