data_BeBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   149.49
_cell_angle_beta   142.76
_cell_angle_gamma   48.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr2
_chemical_formula_sum   'Be1 B1 Br2'
_cell_volume   105.77
_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  0.02  1.0
  B  B0  1  0.0  0.24  0.97  1.0
  Br  Br2  1  0.0  0.24  0.98  1.0
  Br  Br3  1  0.0  0.0  0.21  1.0

data_BeBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.48
_cell_length_c   7.02
_cell_angle_alpha   108.62
_cell_angle_beta   105.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBBr2
_chemical_formula_sum   'Be1 B1 Br2'
_cell_volume   105.77
_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  0.98  0.98  0.98  1.0
  B  B1  1  0.03  0.28  0.28  1.0
  Br  Br2  1  0.02  0.26  0.26  1.0
  Br  Br3  1  0.79  0.79  0.79  1.0

Be B Br Br
Be B Br Br 0 3 o o o 1 2 o o o 