data_CaZr3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3Ti
_chemical_formula_sum   'Ca1 Zr3 Ti1'
_cell_volume   134.79
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.56  0.0  0.56  1.0
  Zr  Zr2  1  0.56  0.56  0.0  1.0
  Zr  Zr3  1  0.0  0.56  0.56  1.0
  Ti  Ti4  1  0.56  0.56  0.56  1.0

data_CaZr3Ti
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZr3Ti
_chemical_formula_sum   'Ca3 Zr9 Ti3'
_cell_volume   404.37
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  9  0.19  0.38  0.38  1.0
  Ti  Ti2  3  0.0  0.0  0.56  1.0

Ca Zr Zr Zr Ti
Ca Zr Zr Zr Ti 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 2 4 o o - 3 4 - o o 
CaZr3Ti is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to twelve equivalent Zr(1) atoms to form distorted CaZr12 cuboctahedra that share corners with twelve equivalent Ca(1)Zr12 cuboctahedra, faces with six equivalent Ca(1)Zr12 cuboctahedra, and faces with eight equivalent Ti(1)Zr6 octahedra. There are a spread of Ca(1)-Zr(1) bond distances ranging from 3.16-4.09 Å. Zr(1) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms. There is one shorter (2.24 Å) and one longer (2.89 Å) Zr(1)-Ti(1) bond length. Ti(1) is bonded to six equivalent Zr(1) atoms to form TiZr6 octahedra that share corners with six equivalent Ti(1)Zr6 octahedra and faces with eight equivalent Ca(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted.