data_BeBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   3.28
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   113.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr2
_chemical_formula_sum   'Be1 B1 Br2'
_cell_volume   99.88
_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  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.73  0.0  0.94  1.0
  Br  Br2  1  0.55  0.64  0.76  1.0
  Br  Br3  1  0.1  0.64  0.12  1.0

data_BeBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.18
_cell_length_c   6.4
_cell_angle_alpha   113.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr2
_chemical_formula_sum   'Be1 B1 Br2'
_cell_volume   99.88
_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
  B  B1  1  0.0  0.27  0.06  1.0
  Br  Br2  1  0.36  0.45  0.24  1.0
  Br  Br3  1  0.36  0.9  0.88  1.0

Be B Br Br