data_BaNa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.91
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   103.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2B
_chemical_formula_sum   'Ba1 Na2 B1'
_cell_volume   130.69
_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
  Ba  Ba1  1  0.68  0.96  0.84  1.0
  Na  Na2  1  0.88  0.0  0.17  1.0
  Na  Na3  1  0.9  0.96  0.95  1.0
  B  B0  1  0.67  0.0  1.0  1.0

data_BaNa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.99
_cell_length_c   8.6
_cell_angle_alpha   103.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2B
_chemical_formula_sum   'Ba1 Na2 B1'
_cell_volume   130.69
_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
  Ba  Ba0  1  0.04  0.32  0.16  1.0
  Na  Na1  1  0.0  0.12  0.83  1.0
  Na  Na2  1  0.04  0.1  0.05  1.0
  B  B3  1  0.0  0.33  0.0  1.0

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