data_BaBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   6.38
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   55.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Nb
_chemical_formula_sum   'Ba1 Be2 Nb1'
_cell_volume   90.0
_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
  Ba  Ba0  1  0.68  0.0  0.99  1.0
  Be  Be1  1  0.18  0.0  0.35  1.0
  Be  Be2  1  0.18  0.0  0.63  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_BaBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.28
_cell_length_c   6.38
_cell_angle_alpha   108.06
_cell_angle_beta   90.0
_cell_angle_gamma   117.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Nb
_chemical_formula_sum   'Ba1 Be2 Nb1'
_cell_volume   90.0
_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
  Ba  Ba0  1  0.0  0.32  0.01  1.0
  Be  Be1  1  0.0  0.82  0.37  1.0
  Be  Be2  1  0.0  0.82  0.65  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

Ba Be Be Nb
Ba Be Be Nb 0 3 + o + 1 2 o o o 