data_NaZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrFe2
_chemical_formula_sum   'Na1 Zr1 Fe2'
_cell_volume   68.6
_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
  Zr  Zr3  1  0.11  0.0  0.0  1.0
  Fe  Fe0  1  0.56  0.32  0.64  1.0
  Fe  Fe1  1  0.56  0.68  0.64  1.0

data_NaZrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   94.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrFe2
_chemical_formula_sum   'Na1 Zr1 Fe2'
_cell_volume   68.6
_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
  Zr  Zr1  1  -0.0  0.11  0.0  1.0
  Fe  Fe2  1  0.64  0.56  0.32  1.0
  Fe  Fe3  1  0.64  0.56  0.68  1.0

Na Zr Fe Fe
NaZrFe2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a distorted single-bond geometry to one Zr(1), one Fe(1), and two equivalent Fe(2) atoms. The Na(1)-Zr(1) bond length is 0.53 Å. The Na(1)-Fe(1) bond length is 2.85 Å. There is one shorter (2.69 Å) and one longer (3.21 Å) Na(1)-Fe(2) bond length. Zr(1) is bonded in a single-bond geometry to one Na(1), one Fe(1), and two equivalent Fe(2) atoms. The Zr(1)-Fe(1) bond length is 2.69 Å. There is one shorter (2.85 Å) and one longer (3.34 Å) Zr(1)-Fe(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and two equivalent Fe(2) atoms. There is one shorter (1.62 Å) and one longer (2.96 Å) Fe(1)-Fe(2) bond length. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. Both Fe(2)-Fe(2) bond lengths are 3.28 Å.