data_Be2SnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SnB
_chemical_formula_sum   'Be2 Sn1 B1'
_cell_volume   55.15
_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  0.79  0.0  0.28  1.0
  Be  Be2  1  0.0  0.0  0.68  1.0
  Sn  Sn3  1  0.79  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.8  1.0

data_Be2SnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SnB
_chemical_formula_sum   'Be2 Sn1 B1'
_cell_volume   55.15
_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  0.68  1.0
  Be  Be1  1  0.79  0.0  0.28  1.0
  Sn  Sn2  1  0.79  0.0  0.79  1.0
  B  B3  1  0.0  0.0  0.8  1.0

Be Be Sn B
Be Be Sn B 0 0 o + o 0 0 + o o 0 3 + o - 0 3 + o o 0 2 o o - 0 2 o o o 0 1 + o o 1 3 o o o 2 3 + o o 