data_NaMgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgZr2
_chemical_formula_sum   'Na1 Mg1 Zr2'
_cell_volume   101.42
_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  0.91  1.0
  Mg  Mg0  1  0.55  0.55  0.06  1.0
  Zr  Zr2  1  0.55  0.55  0.35  1.0
  Zr  Zr3  1  0.0  0.0  0.57  1.0

data_NaMgZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMgZr2
_chemical_formula_sum   'Na2 Mg2 Zr4'
_cell_volume   202.84
_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  0.91  1.0
  Mg  Mg1  2  0.05  0.5  0.06  1.0
  Zr  Zr2  2  0.0  0.0  0.57  1.0
  Zr  Zr3  2  0.05  0.5  0.35  1.0

Na Mg Zr Zr
NaMgZr2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 5-coordinate geometry to four Mg(1,1) and one Zr(2) atom. There are a spread of Na(1)-Mg(1,1) bond distances ranging from 2.55-2.87 Å. The Na(1)-Zr(2) bond length is 3.63 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to four equivalent Na(1), four equivalent Mg(1), and one Zr(1) atom. All Mg(1)-Mg(1) bond lengths are 3.09 Å. The Mg(1)-Zr(1) bond length is 3.07 Å. In the second Mg site, Mg(1) is bonded in a 9-coordinate geometry to four equivalent Na(1), four equivalent Mg(1), and one Zr(1) atom. The Mg(1)-Zr(1) bond length is 3.07 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent Zr(1), and four equivalent Zr(2) atoms. All Zr(1)-Zr(1) bond lengths are 3.09 Å. There are a spread of Zr(1)-Zr(2) bond distances ranging from 3.04-3.32 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Na(1), four equivalent Zr(1), and four equivalent Zr(2) atoms. All Zr(2)-Zr(2) bond lengths are 3.09 Å.