data_NaTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   2.48
_cell_angle_alpha   101.17
_cell_angle_beta   101.17
_cell_angle_gamma   112.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiFe2
_chemical_formula_sum   'Na1 Ti1 Fe2'
_cell_volume   55.18
_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  0.0  1.0
  Ti  Ti3  1  0.82  0.0  0.0  1.0
  Fe  Fe0  1  0.98  0.89  0.16  1.0
  Fe  Fe1  1  0.98  0.11  0.16  1.0

data_NaTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   112.54
_cell_angle_beta   101.17
_cell_angle_gamma   101.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiFe2
_chemical_formula_sum   'Na1 Ti1 Fe2'
_cell_volume   55.18
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.82  0.0  1.0
  Fe  Fe2  1  0.16  0.98  0.11  1.0
  Fe  Fe3  1  0.16  0.98  0.89  1.0

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