data_SrYZrCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYZrCr
_chemical_formula_sum   'Sr1 Y1 Zr1 Cr1'
_cell_volume   98.62
_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  Sr1  1  0.5  0.5  0.5  1.0
  Y  Y2  1  0.67  0.67  0.67  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_SrYZrCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrYZrCr
_chemical_formula_sum   'Sr3 Y3 Zr3 Cr3'
_cell_volume   295.87
_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  0.5  1.0
  Y  Y1  3  0.0  0.0  0.33  1.0
  Zr  Zr2  3  0.0  0.0  0.17  1.0
  Cr  Cr3  3  0.0  0.0  -0.0  1.0

Sr Y Zr Cr
Sr Y Zr Cr 0 1 o o o 1 2 o o o 2 3 + + + 
SrYZrCr crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 1-coordinate geometry to one Y(1) and three equivalent Zr(1) atoms. The Sr(1)-Y(1) bond length is 2.11 Å. All Sr(1)-Zr(1) bond lengths are 2.99 Å. Y(1) is bonded to one Sr(1), one Zr(1), and three equivalent Cr(1) atoms to form distorted YSrZrCr3 trigonal bipyramids that share corners with six equivalent Y(1)SrZrCr3 trigonal bipyramids and edges with three equivalent Zr(1)Sr3YCr trigonal bipyramids. The Y(1)-Zr(1) bond length is 2.11 Å. All Y(1)-Cr(1) bond lengths are 2.99 Å. Zr(1) is bonded to three equivalent Sr(1), one Y(1), and one Cr(1) atom to form distorted ZrSr3YCr trigonal bipyramids that share corners with six equivalent Zr(1)Sr3YCr trigonal bipyramids and edges with three equivalent Y(1)SrZrCr3 trigonal bipyramids. The Zr(1)-Cr(1) bond length is 2.11 Å. Cr(1) is bonded in a 1-coordinate geometry to three equivalent Y(1) and one Zr(1) atom.