data_CaZr3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3Fe
_chemical_formula_sum   'Ca1 Zr3 Fe1'
_cell_volume   118.09
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.45  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.45  1.0
  Zr  Zr4  1  0.45  0.0  0.0  1.0
  Fe  Fe1  1  0.45  0.45  0.45  1.0

data_CaZr3Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZr3Fe
_chemical_formula_sum   'Ca3 Zr9 Fe3'
_cell_volume   354.28
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  9  0.18  0.36  0.82  1.0
  Fe  Fe2  3  0.0  0.0  0.45  1.0

Ca Zr Zr Zr Fe
Ca Zr Zr Zr Fe 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
CaZr3Fe is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to six equivalent Zr(1) atoms to form CaZr6 octahedra that share corners with six equivalent Ca(1)Zr6 octahedra and faces with eight equivalent Fe(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.68 Å) Ca(1)-Zr(1) bond lengths. Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and four equivalent Fe(1) atoms. There are a spread of Zr(1)-Fe(1) bond distances ranging from 3.14-3.79 Å. Fe(1) is bonded to twelve equivalent Zr(1) atoms to form distorted FeZr12 cuboctahedra that share corners with twelve equivalent Fe(1)Zr12 cuboctahedra, faces with six equivalent Fe(1)Zr12 cuboctahedra, and faces with eight equivalent Ca(1)Zr6 octahedra.