data_Be2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   3.69
_cell_angle_alpha   91.64
_cell_angle_beta   91.64
_cell_angle_gamma   50.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SiB
_chemical_formula_sum   'Be2 Si1 B1'
_cell_volume   41.63
_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  0.11  0.0  0.14  1.0
  Be  Be2  1  0.95  0.0  0.07  1.0
  Si  Si3  1  0.01  0.0  0.08  1.0
  B  B0  1  0.13  0.0  0.25  1.0

data_Be2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.69
_cell_length_c   3.83
_cell_angle_alpha   91.64
_cell_angle_beta   115.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SiB
_chemical_formula_sum   'Be2 Si1 B1'
_cell_volume   41.63
_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  0.07  0.95  1.0
  Be  Be1  1  0.0  0.14  0.11  1.0
  Si  Si2  1  0.0  0.08  0.01  1.0
  B  B3  1  0.0  0.25  0.13  1.0

Be Be Si B
Be Be Si B 0 2 o o o 0 3 o o o 1 2 + o o 