data_NaTaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaFe2
_chemical_formula_sum   'Na1 Ta1 Fe2'
_cell_volume   63.32
_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  0.19  1.0
  Ta  Ta3  1  0.33  0.33  0.2  1.0
  Fe  Fe0  1  0.0  0.0  0.33  1.0
  Fe  Fe1  1  0.33  0.33  0.69  1.0

data_NaTaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTaFe2
_chemical_formula_sum   'Na2 Ta2 Fe4'
_cell_volume   126.65
_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  0.19  1.0
  Ta  Ta1  2  0.33  0.0  0.2  1.0
  Fe  Fe2  2  0.0  0.0  0.33  1.0
  Fe  Fe3  2  0.33  0.0  0.69  1.0

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