data_NaTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiB2
_chemical_formula_sum   'Na1 Ti1 B2'
_cell_volume   63.47
_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  0.07  1.0
  Ti  Ti3  1  0.53  0.53  0.99  1.0
  B  B0  1  0.0  0.0  0.57  1.0
  B  B1  1  0.53  0.53  0.28  1.0

data_NaTiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTiB2
_chemical_formula_sum   'Na2 Ti2 B4'
_cell_volume   126.93
_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  0.07  1.0
  Ti  Ti1  2  0.03  0.5  0.99  1.0
  B  B2  2  0.0  0.0  0.57  1.0
  B  B3  2  0.03  0.5  0.28  1.0

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