data_BeBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBi2B
_chemical_formula_sum   'Be1 Bi2 B1'
_cell_volume   84.66
_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  0.73  1.0
  Bi  Bi2  1  0.81  0.0  0.68  1.0
  Bi  Bi3  1  0.0  0.0  0.26  1.0
  B  B0  1  0.81  0.0  0.18  1.0

data_BeBi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBi2B
_chemical_formula_sum   'Be1 Bi2 B1'
_cell_volume   84.66
_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  0.73  1.0
  Bi  Bi1  1  0.0  0.0  0.26  1.0
  Bi  Bi2  1  0.81  0.0  0.68  1.0
  B  B3  1  0.81  0.0  0.18  1.0

Be Bi Bi B
Be Bi Bi B 0 1 - o o 2 3 - o o 