data_NaZrBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrBe2
_chemical_formula_sum   'Na1 Zr1 Be2'
_cell_volume   71.51
_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  0.0  0.0  0.45  1.0
  Be  Be0  1  0.61  0.61  0.83  1.0
  Be  Be1  1  0.61  0.61  0.07  1.0

data_NaZrBe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZrBe2
_chemical_formula_sum   'Na2 Zr2 Be4'
_cell_volume   143.02
_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  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.45  1.0
  Be  Be2  2  0.11  0.5  0.07  1.0
  Be  Be3  2  0.11  0.5  0.83  1.0

Na Zr Be Be
NaBe2Zr crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 1-coordinate geometry to one Be(2), four equivalent Be(1), and one Zr(1) atom. The Na(1)-Be(2) bond length is 1.85 Å. There are a spread of Na(1)-Be(1) bond distances ranging from 2.13-3.01 Å. The Na(1)-Zr(1) bond length is 3.12 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 6-coordinate geometry to four equivalent Na(1), one Be(2), and one Zr(1) atom. The Be(1)-Be(2) bond length is 1.67 Å. The Be(1)-Zr(1) bond length is 3.16 Å. In the second Be site, Be(2) is bonded in a 1-coordinate geometry to one Na(1), one Be(1), and one Zr(1) atom. The Be(2)-Zr(1) bond length is 3.16 Å. Zr(1) is bonded in a 7-coordinate geometry to one Na(1), one Be(1), one Be(2), and four equivalent Zr(1) atoms. All Zr(1)-Zr(1) bond lengths are 3.22 Å.