data_KNaSrZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaSrZr
_chemical_formula_sum   'K1 Na1 Sr1 Zr1'
_cell_volume   163.5
_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
  K  K0  1  0.17  0.17  0.17  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.34  0.34  0.34  1.0
  Zr  Zr3  1  0.51  0.51  0.51  1.0

data_KNaSrZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaSrZr
_chemical_formula_sum   'K3 Na3 Sr3 Zr3'
_cell_volume   490.5
_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
  K  K0  3  0.0  0.0  0.83  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Sr  Sr2  3  0.0  0.0  0.66  1.0
  Zr  Zr3  3  0.0  0.0  0.49  1.0

K Na Sr Zr
K Na Sr Zr 0 1 o o o 0 2 o o o 2 3 o o o 
KNaSrZr crystallizes in the trigonal R3m space group. K(1) is bonded to one Na(1), one Sr(1), and three equivalent Zr(1) atoms to form distorted KNaSrZr3 trigonal bipyramids that share corners with six equivalent K(1)NaSrZr3 trigonal bipyramids and  a cornercorner with one Zr(1)K3Sr trigonal pyramid. The K(1)-Na(1) bond length is 2.56 Å. The K(1)-Sr(1) bond length is 2.56 Å. All K(1)-Zr(1) bond lengths are 3.55 Å. Na(1) is bonded in a distorted single-bond geometry to one K(1) atom. Sr(1) is bonded in a distorted linear geometry to one K(1) and one Zr(1) atom. The Sr(1)-Zr(1) bond length is 2.56 Å. Zr(1) is bonded to three equivalent K(1) and one Sr(1) atom to form distorted ZrK3Sr trigonal pyramids that share  a cornercorner with one K(1)NaSrZr3 trigonal bipyramid and corners with six equivalent Zr(1)K3Sr trigonal pyramids.