data_AlAg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAg2B
_chemical_formula_sum   'Al1 Ag2 B1'
_cell_volume   62.12
_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  Al2  1  0.0  0.0  0.15  1.0
  Ag  Ag0  1  0.43  0.0  0.77  1.0
  Ag  Ag1  1  0.43  0.0  0.52  1.0
  B  B3  1  0.0  0.0  0.0  1.0

data_AlAg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.99
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAg2B
_chemical_formula_sum   'Al1 Ag2 B1'
_cell_volume   62.12
_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  0.0  0.0  0.15  1.0
  Ag  Ag1  1  0.0  0.43  0.52  1.0
  Ag  Ag2  1  0.0  0.43  0.77  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Al Ag Ag B
Al Ag Ag B 0 3 o o o 1 3 o o + 1 3 + o + 1 2 o o o 