data_AlAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   3.94
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAgBr2
_chemical_formula_sum   'Al1 Ag1 Br2'
_cell_volume   103.49
_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  0.32  0.0  0.05  1.0
  Ag  Ag0  1  0.68  0.97  0.88  1.0
  Br  Br2  1  0.07  0.97  0.59  1.0
  Br  Br3  1  0.65  0.0  0.71  1.0

data_AlAgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.27
_cell_length_c   6.29
_cell_angle_alpha   102.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAgBr2
_chemical_formula_sum   'Al1 Ag1 Br2'
_cell_volume   103.49
_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  0.68  0.95  1.0
  Ag  Ag1  1  0.03  0.32  0.12  1.0
  Br  Br2  1  0.0  0.35  0.29  1.0
  Br  Br3  1  0.03  0.93  0.41  1.0

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