data_BeBBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   147.42
_cell_angle_beta   147.42
_cell_angle_gamma   46.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr
_chemical_formula_sum   'Be1 B1 Br1'
_cell_volume   44.56
_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  0.22  1.0
  B  B0  1  0.0  0.0  0.72  1.0
  Br  Br2  1  0.0  0.0  0.75  1.0

data_BeBBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   113.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeBBr
_chemical_formula_sum   'Be2 B2 Br2'
_cell_volume   89.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.78  1.0
  B  B1  2  0.0  0.0  0.28  1.0
  Br  Br2  2  0.0  0.0  0.25  1.0

Be B Br