data_NaSr2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Zr
_chemical_formula_sum   'Na1 Sr2 Zr1'
_cell_volume   157.79
_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
  Sr  Sr1  1  0.14  0.14  0.14  1.0
  Sr  Sr2  1  0.43  0.43  0.43  1.0
  Zr  Zr3  1  0.29  0.29  0.29  1.0

data_NaSr2Zr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaSr2Zr
_chemical_formula_sum   'Na3 Sr6 Zr3'
_cell_volume   473.37
_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
  Sr  Sr1  3  0.0  0.0  0.57  1.0
  Sr  Sr2  3  0.0  0.0  0.86  1.0
  Zr  Zr3  3  0.0  0.0  0.71  1.0

Na Sr Sr Zr
NaSr2Zr crystallizes in the trigonal R3m space group. Na(1) is bonded in a 4-coordinate geometry to one Sr(1) and three equivalent Zr(1) atoms. The Na(1)-Sr(1) bond length is 2.15 Å. All Na(1)-Zr(1) bond lengths are 3.56 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted linear geometry to one Na(1) and one Zr(1) atom. The Sr(1)-Zr(1) bond length is 2.15 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Zr(1) atom. The Sr(2)-Zr(1) bond length is 2.15 Å. Zr(1) is bonded in a distorted linear geometry to three equivalent Na(1), one Sr(1), and one Sr(2) atom.