data_NaZrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   5.02
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSi2
_chemical_formula_sum   'Na1 Zr1 Si2'
_cell_volume   74.42
_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  Na0  1  0.0  0.0  0.7  1.0
  Zr  Zr3  1  0.0  0.51  0.1  1.0
  Si  Si1  1  0.47  0.51  0.56  1.0
  Si  Si2  1  0.47  0.0  0.21  1.0

data_NaZrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.02
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrSi2
_chemical_formula_sum   'Na1 Zr1 Si2'
_cell_volume   74.42
_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  Na0  1  0.0  0.0  0.7  1.0
  Zr  Zr1  1  0.0  0.51  0.1  1.0
  Si  Si2  1  0.47  0.0  0.21  1.0
  Si  Si3  1  0.47  0.51  0.56  1.0

Na Zr Si Si
NaZrSi2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), four equivalent Si(1), and four equivalent Si(2) atoms. Both Na(1)-Na(1) bond lengths are 2.94 Å. There is one shorter (3.17 Å) and one longer (3.26 Å) Na(1)-Zr(1) bond length. There are a spread of Na(1)-Si(1) bond distances ranging from 2.90-3.09 Å. There are a spread of Na(1)-Si(2) bond distances ranging from 2.83-3.01 Å. Zr(1) is bonded in a 12-coordinate geometry to two equivalent Na(1), two equivalent Zr(1), four equivalent Si(1), and four equivalent Si(2) atoms. Both Zr(1)-Zr(1) bond lengths are 2.94 Å. There are a spread of Zr(1)-Si(1) bond distances ranging from 2.71-3.13 Å. There are a spread of Zr(1)-Si(2) bond distances ranging from 2.87-3.06 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Zr(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Zr(1) atoms.