data_BeNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   4.2
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2
_chemical_formula_sum   'Be4 Nb8'
_cell_volume   182.03
_cell_formula_units_Z   4
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  0.05  0.88  1.0
  Be  Be1  1  0.7  0.15  0.87  1.0
  Be  Be2  1  0.71  0.05  0.14  1.0
  Be  Be3  1  0.4  0.15  0.13  1.0
  Nb  Nb4  1  0.21  0.05  0.58  1.0
  Nb  Nb5  1  0.9  0.15  0.59  1.0
  Nb  Nb6  1  0.51  0.05  0.43  1.0
  Nb  Nb7  1  0.2  0.15  0.43  1.0
  Nb  Nb8  1  0.48  0.05  0.7  1.0
  Nb  Nb9  1  0.62  0.15  0.69  1.0
  Nb  Nb10  1  0.78  0.05  0.32  1.0
  Nb  Nb11  1  0.92  0.15  0.31  1.0

data_BeNb2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   5.4
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeNb2
_chemical_formula_sum   'Be4 Nb8'
_cell_volume   182.03
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.0  0.63  1.0
  Be  Be1  2  0.45  0.3  0.37  1.0
  Nb  Nb2  2  0.45  0.08  0.81  1.0
  Nb  Nb3  2  0.45  0.51  0.07  1.0
  Nb  Nb4  2  0.45  0.78  0.19  1.0
  Nb  Nb5  2  0.45  0.8  0.92  1.0

Be Be Be Be Nb Nb Nb Nb Nb Nb Nb Nb