data_NaTi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Fe
_chemical_formula_sum   'Na1 Ti2 Fe1'
_cell_volume   69.01
_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  0.65  1.0
  Ti  Ti2  1  0.53  0.0  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.88  1.0
  Fe  Fe0  1  0.53  0.0  0.21  1.0

data_NaTi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Fe
_chemical_formula_sum   'Na1 Ti2 Fe1'
_cell_volume   69.01
_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  0.0  0.65  1.0
  Ti  Ti1  1  0.0  0.0  0.88  1.0
  Ti  Ti2  1  0.53  0.0  0.3  1.0
  Fe  Fe3  1  0.53  0.0  0.21  1.0

Na Ti Ti Fe
Na Ti Ti Fe 0 0 o + o 0 0 + o o 0 2 o o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 