data_NaTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   8.67
_cell_angle_alpha   21.4
_cell_angle_beta   21.4
_cell_angle_gamma   21.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2B
_chemical_formula_sum   'Na1 Ti2 B1'
_cell_volume   75.94
_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  Na1  1  0.0  0.0  0.7  1.0
  Ti  Ti2  1  0.0  0.0  0.09  1.0
  Ti  Ti3  1  0.0  0.0  0.31  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaTi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.22
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   102.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTi2B
_chemical_formula_sum   'Na2 Ti4 B2'
_cell_volume   151.88
_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  0.3  1.0
  Ti  Ti1  2  -0.0  0.0  0.69  1.0
  Ti  Ti2  2  -0.0  0.0  0.91  1.0
  B  B3  2  -0.0  0.0  0.0  1.0

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