data_AlGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   4.08
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   103.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGaBr2
_chemical_formula_sum   'Al1 Ga1 Br2'
_cell_volume   112.76
_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  0.0  1.0
  Ga  Ga3  1  0.04  0.0  0.66  1.0
  Br  Br1  1  0.51  0.04  0.83  1.0
  Br  Br2  1  0.56  0.04  0.49  1.0

data_AlGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.08
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   103.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGaBr2
_chemical_formula_sum   'Al1 Ga1 Br2'
_cell_volume   112.76
_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  0.0  1.0
  Ga  Ga1  1  0.04  0.0  0.66  1.0
  Br  Br2  1  0.51  0.04  0.83  1.0
  Br  Br3  1  0.56  0.04  0.49  1.0

Al Ga Br Br
Al Ga Br Br 0 2 - o - 1 3 - o o 1 2 o o o 