data_LaBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.63
_cell_angle_alpha   109.42
_cell_angle_beta   109.42
_cell_angle_gamma   49.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Nb
_chemical_formula_sum   'La1 Be2 Nb1'
_cell_volume   76.92
_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
  La  La2  1  0.94  0.0  0.62  1.0
  Be  Be0  1  0.54  0.0  0.45  1.0
  Be  Be1  1  0.34  0.0  0.79  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_LaBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.38
_cell_length_c   5.63
_cell_angle_alpha   109.42
_cell_angle_beta   90.0
_cell_angle_gamma   114.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Nb
_chemical_formula_sum   'La1 Be2 Nb1'
_cell_volume   76.92
_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
  La  La0  1  0.0  0.06  0.38  1.0
  Be  Be1  1  0.0  0.46  0.55  1.0
  Be  Be2  1  0.0  0.66  0.21  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

La Be Be Nb