data_Mg3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   6.17
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ag
_chemical_formula_sum   'Mg6 Ag2'
_cell_volume   161.38
_cell_formula_units_Z   2
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
  Mg  Mg2  1  0.0  0.0  0.45  1.0
  Mg  Mg3  1  0.44  0.54  0.46  1.0
  Mg  Mg4  1  0.0  0.54  0.89  1.0
  Mg  Mg5  1  0.44  0.08  0.91  1.0
  Mg  Mg6  1  0.44  0.63  0.46  1.0
  Mg  Mg7  1  0.0  0.62  0.89  1.0
  Ag  Ag0  1  0.44  0.0  0.73  1.0
  Ag  Ag1  1  0.0  0.08  0.63  1.0

data_Mg3Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   5.36
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ag
_chemical_formula_sum   'Mg6 Ag2'
_cell_volume   161.38
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.0  0.11  0.38  1.0
  Mg  Mg1  1  0.0  0.11  0.46  1.0
  Mg  Mg2  1  0.0  0.55  0.0  1.0
  Mg  Mg3  1  0.56  0.09  0.92  1.0
  Mg  Mg4  1  0.56  0.54  0.37  1.0
  Mg  Mg5  1  0.56  0.54  0.46  1.0
  Ag  Ag6  1  0.0  0.37  0.92  1.0
  Ag  Ag7  1  0.56  0.27  0.0  1.0

Mg Mg Mg Mg Mg Mg Ag Ag
Mg Mg Mg Mg Mg Mg Ag Ag 0 7 o o o 1 4 o o o 2 5 o o o 3 6 o o o 