data_[Be2Al2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7151]
_cell_length_b [4.7514]
_cell_length_c [8.4130]
_cell_angle_alpha [90.2418]
_cell_angle_beta [90.4655]
_cell_angle_gamma [119.6711]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeAlBr]
_chemical_formula_sum '[Be2 Al2 Br2]'
_cell_volume [163.7522]
_cell_formula_units_Z [2]
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
[
  Be  Be0  1  0.6131  0.0616  0.0446  1
  Be  Be1  1  0.6188  0.5616  0.0034  1
  Al  Al2  1  0.1185  0.5597  0.0512  1
  Al  Al3  1  0.1188  0.0610  0.9338  1
  Br  Br4  1  0.0620  0.2247  0.6797  1
  Br  Br5  1  0.3887  0.8773  0.2921  1
]