data_Be2NbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   3.64
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbRe
_chemical_formula_sum   'Be2 Nb1 Re1'
_cell_volume   51.04
_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
  Be  Be0  1  0.7  0.82  0.79  1.0
  Be  Be1  1  0.05  0.82  0.54  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.56  0.0  0.66  1.0

data_Be2NbRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   3.64
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NbRe
_chemical_formula_sum   'Be2 Nb1 Re1'
_cell_volume   51.04
_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
  Be  Be0  1  0.05  0.82  0.54  1.0
  Be  Be1  1  0.7  0.82  0.79  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.56  0.0  0.66  1.0

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