data_Ba2AlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   120.64
_cell_angle_beta   120.64
_cell_angle_gamma   88.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlAg
_chemical_formula_sum   'Ba2 Al1 Ag1'
_cell_volume   123.36
_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  Ba2  1  0.78  0.0  0.0  1.0
  Ba  Ba3  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.78  0.0  1.0

data_Ba2AlAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   134.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AlAg
_chemical_formula_sum   'Ba4 Al2 Ag2'
_cell_volume   246.71
_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  0.5  0.5  1.0  1.0
  Ba  Ba1  2  0.5  0.5  0.77  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Ag  Ag3  2  0.28  0.5  0.77  1.0

Ba Ba Al Ag 0 2 + o o 0 1 + o o 1 2 o o o 1 3 o - o 2 3 o - o 