data_NaSc2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.58
_cell_length_b   10.58
_cell_length_c   10.58
_cell_angle_alpha   17.94
_cell_angle_beta   17.94
_cell_angle_gamma   17.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Zn
_chemical_formula_sum   'Na1 Sc2 Zn1'
_cell_volume   98.23
_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
  Sc  Sc1  1  0.0  0.0  0.33  1.0
  Sc  Sc2  1  0.0  0.0  0.9  1.0
  Zn  Zn3  1  0.0  0.0  0.62  1.0

data_NaSc2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   3.3
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaSc2Zn
_chemical_formula_sum   'Na2 Sc4 Zn2'
_cell_volume   196.47
_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
  Sc  Sc1  2  0.0  0.0  0.1  1.0
  Sc  Sc2  2  0.0  0.0  0.67  1.0
  Zn  Zn3  2  0.0  0.0  0.38  1.0

Na Sc Sc Zn
Na Sc Sc Zn 0 2 o o - 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
NaSc2Zn crystallizes in the monoclinic Cm space group. Na(1) is bonded in a single-bond geometry to one Sc(1) and one Sc(2) atom. The Na(1)-Sc(1) bond length is 3.51 Å. The Na(1)-Sc(2) bond length is 1.02 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted linear geometry to one Na(1), six equivalent Sc(1), and one Zn(1) atom. All Sc(1)-Sc(1) bond lengths are 3.30 Å. The Sc(1)-Zn(1) bond length is 3.03 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Na(1) and one Zn(1) atom. The Sc(2)-Zn(1) bond length is 3.03 Å. Zn(1) is bonded in a linear geometry to one Sc(1) and one Sc(2) atom.