data_NaZnSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZnSi4
_chemical_formula_sum   'Na1 Zn1 Si4'
_cell_volume   100.57
_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
  Zn  Zn5  1  0.54  0.54  0.54  1.0
  Si  Si1  1  0.61  0.61  0.77  1.0
  Si  Si2  1  0.61  0.77  0.61  1.0
  Si  Si3  1  0.77  0.61  0.61  1.0
  Si  Si4  1  0.77  0.77  0.77  1.0

data_NaZnSi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaZnSi4
_chemical_formula_sum   'Na3 Zn3 Si12'
_cell_volume   301.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.46  1.0
  Si  Si2  9  0.05  0.11  0.34  1.0
  Si  Si3  3  0.0  0.0  0.23  1.0

Na Zn Si Si Si Si
Na Zn Si Si Si Si 0 5 - - - 0 5 - - o 0 5 o - - 0 5 - o - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NaZnSi4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 7-coordinate geometry to one Si(2) and six equivalent Si(1) atoms. The Na(1)-Si(2) bond length is 2.91 Å. All Na(1)-Si(1) bond lengths are 2.80 Å. Zn(1) is bonded in a 3-coordinate geometry to three equivalent Si(1) atoms. All Zn(1)-Si(1) bond lengths are 1.70 Å. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent Si(1) atoms. All Si(2)-Si(1) bond lengths are 1.47 Å. In the second Si site, Si(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Zn(1), one Si(2), and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 0.85 Å.