data_YAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2Br
_chemical_formula_sum   'Y1 Al2 Br1'
_cell_volume   92.84
_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
  Y  Y3  1  0.93  0.0  0.0  1.0
  Al  Al0  1  0.46  0.65  0.68  1.0
  Al  Al1  1  0.46  0.35  0.68  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_YAl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   116.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl2Br
_chemical_formula_sum   'Y1 Al2 Br1'
_cell_volume   92.84
_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
  Y  Y0  1  0.0  0.93  0.0  1.0
  Al  Al1  1  0.68  0.46  0.65  1.0
  Al  Al2  1  0.68  0.46  0.35  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Y Al Al Br
Y Al Al Br 0 3 + o o 1 2 o o o 