data_NaTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.46
_cell_angle_alpha   124.44
_cell_angle_beta   124.44
_cell_angle_gamma   41.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiB2
_chemical_formula_sum   'Na1 Ti1 B2'
_cell_volume   63.27
_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  0.99  0.0  0.58  1.0
  Ti  Ti3  1  0.17  0.0  0.15  1.0
  B  B0  1  0.51  0.0  0.1  1.0
  B  B1  1  0.75  0.0  0.05  1.0

data_NaTiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.32
_cell_length_c   5.37
_cell_angle_alpha   82.88
_cell_angle_beta   73.59
_cell_angle_gamma   69.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiB2
_chemical_formula_sum   'Na1 Ti1 B2'
_cell_volume   63.27
_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  0.0  0.42  0.58  1.0
  Ti  Ti1  1  0.0  0.03  0.15  1.0
  B  B2  1  0.0  0.41  0.1  1.0
  B  B3  1  0.0  0.69  0.05  1.0

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