data_BaAg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.75
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   94.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg2Ge
_chemical_formula_sum   'Ba1 Ag2 Ge1'
_cell_volume   120.95
_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  0.98  0.37  0.43  1.0
  Ag  Ag0  1  0.18  0.37  0.07  1.0
  Ag  Ag1  1  0.06  0.0  0.96  1.0
  Ge  Ge3  1  0.91  0.0  0.6  1.0

data_BaAg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   4.88
_cell_length_c   5.24
_cell_angle_alpha   94.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg2Ge
_chemical_formula_sum   'Ba1 Ag2 Ge1'
_cell_volume   120.95
_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  Ba0  1  0.63  0.02  0.57  1.0
  Ag  Ag1  1  0.0  0.94  0.04  1.0
  Ag  Ag2  1  0.63  0.82  0.93  1.0
  Ge  Ge3  1  0.0  0.09  0.4  1.0

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