data_TaBe2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   40.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Nb
_chemical_formula_sum   'Ta1 Be2 Nb1'
_cell_volume   53.0
_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
  Ta  Ta3  1  0.71  0.0  0.49  1.0
  Be  Be0  1  0.0  0.0  0.69  1.0
  Be  Be1  1  0.71  0.0  0.9  1.0
  Nb  Nb2  1  0.0  0.0  0.27  1.0

data_TaBe2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.43
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   110.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBe2Nb
_chemical_formula_sum   'Ta1 Be2 Nb1'
_cell_volume   53.0
_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
  Ta  Ta0  1  0.51  0.71  0.51  1.0
  Be  Be1  1  0.1  0.71  0.1  1.0
  Be  Be2  1  0.31  0.0  0.31  1.0
  Nb  Nb3  1  0.73  0.0  0.73  1.0

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