data_KBaSrZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaSrZr
_chemical_formula_sum   'K1 Ba1 Sr1 Zr1'
_cell_volume   185.09
_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  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.26  0.26  0.26  1.0
  Sr  Sr2  1  0.78  0.78  0.78  1.0
  Zr  Zr3  1  0.52  0.52  0.52  1.0

data_KBaSrZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   15.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaSrZr
_chemical_formula_sum   'K3 Ba3 Sr3 Zr3'
_cell_volume   555.28
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.74  1.0
  Sr  Sr2  3  0.0  0.0  0.22  1.0
  Zr  Zr3  3  0.0  0.0  0.48  1.0

K Ba Sr Zr
K Ba Sr Zr 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
KBaSrZr crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Sr(1), and three equivalent Zr(1) atoms. There are three shorter (3.86 Å) and one longer (4.10 Å) K(1)-Ba(1) bond length. There is one shorter (3.37 Å) and three longer (4.13 Å) K(1)-Sr(1) bond lengths. All K(1)-Zr(1) bond lengths are 4.32 Å. Ba(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Zr(1) atoms. There are three shorter (3.86 Å) and one longer (4.10 Å) Ba(1)-Zr(1) bond length. Sr(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Zr(1) atoms. There are three shorter (3.86 Å) and one longer (4.10 Å) Sr(1)-Zr(1) bond length. Zr(1) is bonded in a 11-coordinate geometry to three equivalent K(1), four equivalent Ba(1), and four equivalent Sr(1) atoms.