data_BaBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   148.84
_cell_angle_beta   145.07
_cell_angle_gamma   47.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Nb
_chemical_formula_sum   'Ba1 Be2 Nb1'
_cell_volume   84.29
_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  0.98  0.53  1.0
  Be  Be1  1  0.0  0.0  0.5  1.0
  Be  Be2  1  0.77  0.0  0.65  1.0
  Nb  Nb3  1  0.0  0.0  0.38  1.0

data_BaBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.95
_cell_length_c   6.59
_cell_angle_alpha   107.47
_cell_angle_beta   105.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Nb
_chemical_formula_sum   'Ba1 Be2 Nb1'
_cell_volume   84.29
_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  0.47  0.45  0.45  1.0
  Be  Be1  1  0.12  0.35  0.12  1.0
  Be  Be2  1  0.5  0.5  0.5  1.0
  Nb  Nb3  1  0.62  0.62  0.62  1.0

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