data_NaBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   154.73
_cell_angle_beta   128.99
_cell_angle_gamma   57.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Nb
_chemical_formula_sum   'Na1 Be2 Nb1'
_cell_volume   57.63
_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
  Na  Na2  1  0.0  0.0  0.68  1.0
  Be  Be0  1  0.0  0.0  0.24  1.0
  Be  Be1  1  0.22  0.0  0.13  1.0
  Nb  Nb3  1  0.0  0.41  0.75  1.0

data_NaBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.45
_cell_length_b   4.81
_cell_length_c   5.59
_cell_angle_alpha   115.51
_cell_angle_beta   102.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Nb
_chemical_formula_sum   'Na1 Be2 Nb1'
_cell_volume   57.63
_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
  Na  Na0  1  0.0  0.68  0.68  1.0
  Be  Be1  1  0.0  0.13  0.91  1.0
  Be  Be2  1  0.0  0.24  0.24  1.0
  Nb  Nb3  1  0.59  0.34  0.34  1.0

Na Be Be Nb