data_NaCa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   36.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Zn
_chemical_formula_sum   'Na1 Ca2 Zn1'
_cell_volume   127.45
_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  0.77  1.0
  Ca  Ca0  1  0.0  0.0  0.26  1.0
  Ca  Ca1  1  0.49  0.0  0.89  1.0
  Zn  Zn3  1  0.49  0.0  0.61  1.0

data_NaCa2Zn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.12
_cell_length_b   4.98
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   108.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaCa2Zn
_chemical_formula_sum   'Na1 Ca2 Zn1'
_cell_volume   127.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.23  0.0  0.23  1.0
  Ca  Ca1  1  0.11  0.5  0.11  1.0
  Ca  Ca2  1  0.74  0.0  0.74  1.0
  Zn  Zn3  1  0.39  0.5  0.39  1.0

Na Ca Ca Zn
Na Ca Ca Zn 0 3 - o o 0 3 o o o 0 2 - o o 0 2 o o o 0 1 o o + 0 1 o o o 1 2 - o - 1 2 o o - 1 3 - o o 1 3 o o o 2 3 o o o 
NaCa2Zn crystallizes in the triclinic P1 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Zn(1) atoms. There is one shorter (3.21 Å) and one longer (3.33 Å) Na(1)-Ca(1) bond length. There is one shorter (2.56 Å) and one longer (2.64 Å) Na(1)-Ca(2) bond length. There is one shorter (2.67 Å) and one longer (2.75 Å) Na(1)-Zn(1) bond length. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Ca(1), two equivalent Ca(2), and two equivalent Zn(1) atoms. Both Ca(1)-Ca(1) bond lengths are 4.12 Å. There is one shorter (3.47 Å) and one longer (3.53 Å) Ca(1)-Ca(2) bond length. There is one shorter (3.33 Å) and one longer (3.40 Å) Ca(1)-Zn(1) bond length. In the second Ca site, Ca(2) is bonded in a single-bond geometry to two equivalent Na(1), two equivalent Ca(1), and one Zn(1) atom. The Ca(2)-Zn(1) bond length is 1.82 Å. Zn(1) is bonded in a distorted single-bond geometry to two equivalent Na(1), one Ca(2), and two equivalent Ca(1) atoms.