data_Be3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   117.24
_cell_angle_beta   117.24
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Nb
_chemical_formula_sum   'Be3 Nb1'
_cell_volume   46.44
_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  0.36  0.8  1.0
  Be  Be1  1  0.04  0.82  0.8  1.0
  Be  Be2  1  0.96  0.82  0.8  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_Be3Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.41
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   117.24
_cell_angle_beta   99.67
_cell_angle_gamma   99.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Nb
_chemical_formula_sum   'Be3 Nb1'
_cell_volume   46.44
_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  0.8  0.76  0.98  1.0
  Be  Be1  1  0.8  0.8  0.45  1.0
  Be  Be2  1  0.8  0.85  0.98  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

Be Be Be Nb