data_NaZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSi2
_chemical_formula_sum   'Na1 Zr1 Si2'
_cell_volume   83.38
_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  0.61  1.0
  Zr  Zr3  1  0.21  0.0  0.6  1.0
  Si  Si1  1  0.21  0.0  0.38  1.0
  Si  Si2  1  0.0  0.0  0.26  1.0

data_NaZrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSi2
_chemical_formula_sum   'Na1 Zr1 Si2'
_cell_volume   83.38
_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  0.61  1.0
  Zr  Zr1  1  0.21  0.0  0.6  1.0
  Si  Si2  1  0.0  0.0  0.26  1.0
  Si  Si3  1  0.21  0.0  0.38  1.0

Na Zr Si Si
NaZrSi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaZrSi2 cluster. Na(1) is bonded in a single-bond geometry to one Zr(1) atom. The Na(1)-Zr(1) bond length is 0.71 Å. Zr(1) is bonded in a 2-coordinate geometry to one Na(1) and one Si(1) atom. The Zr(1)-Si(1) bond length is 1.77 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Si(2) atom. The Si(1)-Si(2) bond length is 1.14 Å. In the second Si site, Si(2) is bonded in a single-bond geometry to one Si(1) atom.