data_NaTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   2.98
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2B
_chemical_formula_sum   'Na1 Ti2 B1'
_cell_volume   63.96
_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  Na1  1  0.0  0.0  0.21  1.0
  Ti  Ti2  1  0.28  0.49  0.06  1.0
  Ti  Ti3  1  0.28  0.49  0.36  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaTi2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.55
_cell_length_b   2.98
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaTi2B
_chemical_formula_sum   'Na1 Ti2 B1'
_cell_volume   63.96
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.21  1.0
  Ti  Ti1  1  0.28  0.5  0.06  1.0
  Ti  Ti2  1  0.28  0.5  0.36  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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