data_Na2TiBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiBe
_chemical_formula_sum   'Na2 Ti1 Be1'
_cell_volume   75.96
_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
  Na  Na1  1  0.49  0.0  0.55  1.0
  Na  Na2  1  0.49  0.0  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.51  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Na2TiBe
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.75
_cell_length_b   11.01
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   114.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Na2TiBe
_chemical_formula_sum   'Na2 Ti1 Be1'
_cell_volume   75.96
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Na  Na0  1  0.5  0.45  0.0  1.0
  Na  Na1  1  0.5  0.54  0.0  1.0
  Ti  Ti2  1  0.0  0.49  0.0  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Na Na Ti Be
Na Na Ti Be 0 1 o o o 0 2 + o o 0 2 o o o 1 2 + o o 1 2 o o o 3 3 + + o 3 3 o + o 3 3 + o o 