data_BaAg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg2Ge
_chemical_formula_sum   'Ba1 Ag2 Ge1'
_cell_volume   99.92
_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  0.53  0.0  0.77  1.0
  Ag  Ag0  1  0.53  0.0  0.11  1.0
  Ag  Ag1  1  0.0  0.0  0.22  1.0
  Ge  Ge3  1  0.0  0.0  0.35  1.0

data_BaAg2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaAg2Ge
_chemical_formula_sum   'Ba1 Ag2 Ge1'
_cell_volume   99.95
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.53  0.0  0.77  1.0
  Ag  Ag1  1  0.0  0.0  0.22  1.0
  Ag  Ag2  1  0.53  0.0  0.11  1.0
  Ge  Ge3  1  0.0  0.0  0.35  1.0

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