data_NaTaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   151.18
_cell_angle_beta   130.52
_cell_angle_gamma   58.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaFe2
_chemical_formula_sum   'Na1 Ta1 Fe2'
_cell_volume   59.03
_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  0.6  1.0
  Ta  Ta3  1  0.0  0.28  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.24  1.0
  Fe  Fe1  1  0.36  0.0  0.04  1.0

data_NaTaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.57
_cell_length_c   5.45
_cell_angle_alpha   114.74
_cell_angle_beta   104.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaFe2
_chemical_formula_sum   'Na1 Ta1 Fe2'
_cell_volume   59.03
_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  0.6  0.6  1.0
  Ta  Ta1  1  0.72  0.36  0.36  1.0
  Fe  Fe2  1  0.0  0.04  0.69  1.0
  Fe  Fe3  1  0.0  0.24  0.24  1.0

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