data_NaCaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.42
_cell_length_b   12.42
_cell_length_c   12.42
_cell_angle_alpha   14.71
_cell_angle_beta   14.71
_cell_angle_gamma   14.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaZr2
_chemical_formula_sum   'Na1 Ca1 Zr2'
_cell_volume   107.65
_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  Na1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.43  1.0
  Zr  Zr2  1  0.0  0.0  0.7  1.0
  Zr  Zr3  1  0.0  0.0  0.15  1.0

data_NaCaZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   3.18
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   98.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCaZr2
_chemical_formula_sum   'Na2 Ca2 Zr4'
_cell_volume   215.29
_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
  Ca  Ca1  2  0.0  0.0  0.57  1.0
  Zr  Zr2  2  0.0  0.0  0.3  1.0
  Zr  Zr3  2  0.0  0.0  0.85  1.0

Na Ca Zr Zr
Na Ca Zr Zr 0 3 o o o 0 2 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
NaCaZr2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom. The Na(1)-Zr(1) bond length is 3.67 Å. The Na(1)-Zr(2) bond length is 1.90 Å. Ca(1) is bonded to six equivalent Ca(1), one Zr(1), and one Zr(2) atom to form distorted CaCa6Zr2 hexagonal bipyramids that share corners with six equivalent Ca(1)Ca6Zr2 hexagonal bipyramids, edges with six equivalent Zr(1)NaCaZr6 hexagonal bipyramids, and edges with twelve equivalent Ca(1)Ca6Zr2 hexagonal bipyramids. All Ca(1)-Ca(1) bond lengths are 3.18 Å. The Ca(1)-Zr(1) bond length is 3.43 Å. The Ca(1)-Zr(2) bond length is 3.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Na(1), one Ca(1), and six equivalent Zr(1) atoms to form distorted ZrNaCaZr6 hexagonal bipyramids that share corners with six equivalent Zr(1)NaCaZr6 hexagonal bipyramids, edges with six equivalent Ca(1)Ca6Zr2 hexagonal bipyramids, and edges with twelve equivalent Zr(1)NaCaZr6 hexagonal bipyramids. All Zr(1)-Zr(1) bond lengths are 3.18 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Na(1) and one Ca(1) atom.