data_NaB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Se
_chemical_formula_sum   'Na1 B2 Se1'
_cell_volume   64.96
_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  Na2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.67  0.67  0.73  1.0
  B  B1  1  0.67  0.67  0.09  1.0
  Se  Se3  1  0.0  0.0  0.91  1.0

data_NaB2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaB2Se
_chemical_formula_sum   'Na2 B4 Se2'
_cell_volume   129.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  B  B1  2  0.17  0.5  0.09  1.0
  B  B2  2  0.17  0.5  0.73  1.0
  Se  Se3  2  0.0  0.0  0.91  1.0

Na B B Se
Na B B Se 0 3 o o - 0 1 - - - 0 2 - - o 1 3 + + o 1 2 o o + 2 3 + + - 