data_NaBe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   132.46
_cell_angle_beta   132.46
_cell_angle_gamma   69.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Bi
_chemical_formula_sum   'Na1 Be2 Bi1'
_cell_volume   73.73
_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  Na3  1  0.0  0.0  0.25  1.0
  Be  Be0  1  0.0  0.08  0.12  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.08  0.0  0.12  1.0

data_NaBe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.17
_cell_angle_alpha   113.77
_cell_angle_beta   113.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaBe2Bi
_chemical_formula_sum   'Na1 Be2 Bi1'
_cell_volume   73.73
_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  0.75  0.0  0.75  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.96  0.08  0.96  1.0
  Bi  Bi3  1  0.88  0.0  0.96  1.0

Na Be Be Bi
Na Be Be Bi 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 