data_BeAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   139.67
_cell_angle_beta   139.67
_cell_angle_gamma   58.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Br
_chemical_formula_sum   'Be1 Al2 Br1'
_cell_volume   78.43
_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
  Be  Be2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.01  1.0
  Al  Al1  1  0.0  0.98  0.51  1.0
  Br  Br3  1  0.98  0.0  0.51  1.0

data_BeAl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.74
_cell_angle_alpha   110.16
_cell_angle_beta   110.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Br
_chemical_formula_sum   'Be1 Al2 Br1'
_cell_volume   78.43
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.47  0.98  0.47  1.0
  Al  Al2  1  0.99  0.0  0.99  1.0
  Br  Br3  1  0.49  0.0  0.47  1.0

Be Al Al Br