data_SrZrCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrCr3
_chemical_formula_sum   'Sr1 Zr1 Cr3'
_cell_volume   119.96
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.47  0.47  0.47  1.0
  Cr  Cr2  1  0.0  0.47  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.47  1.0
  Cr  Cr4  1  0.47  0.0  0.0  1.0

data_SrZrCr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrCr3
_chemical_formula_sum   'Sr3 Zr3 Cr9'
_cell_volume   359.89
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.47  1.0
  Cr  Cr2  9  0.18  0.36  0.82  1.0

Sr Zr Cr Cr Cr
Sr Zr Cr Cr Cr 0 4 - o o 0 4 o o o 0 2 o - o 0 2 o o o 0 3 o o - 0 3 o o o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 4 o o o 1 4 o o + 1 4 o + o 1 4 o + + 
SrZrCr3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to six equivalent Cr(1) atoms to form SrCr6 octahedra that share corners with six equivalent Sr(1)Cr6 octahedra and faces with eight equivalent Zr(1)Cr12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.30 Å) and three longer (2.63 Å) Sr(1)-Cr(1) bond lengths. Zr(1) is bonded to twelve equivalent Cr(1) atoms to form ZrCr12 cuboctahedra that share corners with twelve equivalent Zr(1)Cr12 cuboctahedra, faces with six equivalent Zr(1)Cr12 cuboctahedra, and faces with eight equivalent Sr(1)Cr6 octahedra. There are a spread of Zr(1)-Cr(1) bond distances ranging from 3.25-3.72 Å. Cr(1) is bonded in a distorted linear geometry to two equivalent Sr(1) and four equivalent Zr(1) atoms.