data_Be8Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   95.86
_cell_angle_beta   95.86
_cell_angle_gamma   142.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be8Nb
_chemical_formula_sum   'Be8 Nb1'
_cell_volume   85.56
_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  0.34  0.66  0.69  1.0
  Be  Be1  1  0.66  0.34  0.69  1.0
  Be  Be2  1  0.48  0.0  0.0  1.0
  Be  Be3  1  0.34  0.34  0.69  1.0
  Be  Be4  1  0.0  0.48  0.0  1.0
  Be  Be5  1  0.22  0.22  0.0  1.0
  Be  Be6  1  0.63  0.0  0.0  1.0
  Be  Be7  1  0.0  0.63  0.0  1.0
  Nb  Nb8  1  0.0  0.0  0.0  1.0

data_Be8Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.39
_cell_length_b   10.05
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   108.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be8Nb
_chemical_formula_sum   'Be16 Nb2'
_cell_volume   171.11
_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  4  0.0  0.34  0.31  1.0
  Be  Be1  4  0.19  0.19  0.0  1.0
  Be  Be2  4  0.26  0.26  0.0  1.0
  Be  Be3  2  0.16  0.5  0.31  1.0
  Be  Be4  2  0.28  0.5  0.0  1.0
  Nb  Nb5  2  0.0  0.0  0.0  1.0

Be Be Be Be Be Be Be Be Nb
Be Be Be Be Be Be Be Be Nb 0 2 o + + 0 3 o o o 0 6 o + + 1 3 o o o 1 7 + o + 1 4 + o + 2 6 o o o 3 5 o o + 4 7 o o o 5 8 o o o 