data_BeBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.5
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   95.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBi2B
_chemical_formula_sum   'Be1 Bi2 B1'
_cell_volume   86.77
_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  0.61  0.0  0.41  1.0
  Bi  Bi2  1  0.74  0.75  0.74  1.0
  Bi  Bi3  1  0.8  0.0  0.06  1.0
  B  B0  1  0.74  0.75  0.3  1.0

data_BeBi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.91
_cell_length_c   6.36
_cell_angle_alpha   95.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBi2B
_chemical_formula_sum   'Be1 Bi2 B1'
_cell_volume   86.77
_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  0.0  0.39  0.59  1.0
  Bi  Bi1  1  0.0  0.2  0.94  1.0
  Bi  Bi2  1  0.25  0.26  0.26  1.0
  B  B3  1  0.25  0.26  0.7  1.0

Be Bi Bi B