data_AlV2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.35
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   92.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Ag
_chemical_formula_sum   'Al1 V2 Ag1'
_cell_volume   59.87
_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
  Al  Al1  1  0.78  0.0  0.95  1.0
  V  V2  1  0.29  0.18  0.02  1.0
  V  V3  1  0.16  0.0  0.21  1.0
  Ag  Ag0  1  0.96  0.18  0.47  1.0

data_AlV2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.35
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   92.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Ag
_chemical_formula_sum   'Al1 V2 Ag1'
_cell_volume   59.87
_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
  Al  Al0  1  0.78  0.0  0.95  1.0
  V  V1  1  0.16  0.0  0.21  1.0
  V  V2  1  0.29  0.18  0.02  1.0
  Ag  Ag3  1  0.96  0.18  0.47  1.0

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