data_BeBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   4.18
_cell_angle_alpha   106.59
_cell_angle_beta   106.59
_cell_angle_gamma   26.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr2
_chemical_formula_sum   'Be1 B1 Br2'
_cell_volume   84.14
_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  0.08  0.0  0.76  1.0
  B  B0  1  0.77  0.0  0.16  1.0
  Br  Br2  1  0.01  0.0  0.77  1.0
  Br  Br3  1  0.45  0.0  0.3  1.0

data_BeBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.18
_cell_length_c   6.86
_cell_angle_alpha   106.59
_cell_angle_beta   103.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr2
_chemical_formula_sum   'Be1 B1 Br2'
_cell_volume   84.14
_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  0.76  0.08  1.0
  B  B1  1  0.0  0.16  0.77  1.0
  Br  Br2  1  0.0  0.3  0.45  1.0
  Br  Br3  1  0.0  0.77  0.01  1.0

Be B Br Br