data_Na2ScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   3.19
_cell_angle_alpha   103.54
_cell_angle_beta   103.54
_cell_angle_gamma   127.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScBe
_chemical_formula_sum   'Na2 Sc1 Be1'
_cell_volume   89.88
_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  0.6  0.88  0.36  1.0
  Na  Na2  1  0.6  0.12  0.36  1.0
  Sc  Sc3  1  0.87  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Na2ScBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.89
_cell_length_c   6.44
_cell_angle_alpha   111.79
_cell_angle_beta   103.54
_cell_angle_gamma   92.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScBe
_chemical_formula_sum   'Na2 Sc1 Be1'
_cell_volume   89.88
_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  Na0  1  0.24  0.88  0.48  1.0
  Na  Na1  1  0.48  0.12  0.72  1.0
  Sc  Sc2  1  0.0  0.0  0.87  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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