data_Be3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   39.6
_cell_angle_beta   39.6
_cell_angle_gamma   39.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Bi
_chemical_formula_sum   'Be3 Bi1'
_cell_volume   45.84
_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  0.54  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.0  0.0  0.28  1.0
  Bi  Bi3  1  0.0  0.0  0.91  1.0

data_Be3Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   3.39
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   113.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be3Bi
_chemical_formula_sum   'Be6 Bi2'
_cell_volume   91.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  0.46  1.0
  Be  Be2  2  0.0  0.0  0.72  1.0
  Bi  Bi3  2  0.0  0.0  0.09  1.0

Be Be Be Bi