data_BaY4Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY4Cr
_chemical_formula_sum   'Ba1 Y4 Cr1'
_cell_volume   202.42
_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
  Ba  Ba0  1  0.99  0.99  0.99  1.0
  Y  Y2  1  0.85  0.85  0.47  1.0
  Y  Y3  1  0.85  0.47  0.85  1.0
  Y  Y4  1  0.47  0.85  0.85  1.0
  Y  Y5  1  0.47  0.47  0.47  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0

data_BaY4Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   16.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaY4Cr
_chemical_formula_sum   'Ba3 Y12 Cr3'
_cell_volume   607.26
_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
  Ba  Ba0  3  0.0  0.0  0.01  1.0
  Y  Y1  9  0.21  0.42  0.94  1.0
  Y  Y2  3  0.0  0.0  0.53  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Ba Y Y Y Y Cr
Ba Y Y Y Y Cr 0 5 + + + 0 1 o o + 0 2 o + o 0 3 + o o 1 2 o o o 1 3 o o o 1 5 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 5 + o + 2 3 o o o 2 4 + o o 2 4 o o + 2 4 o o o 3 5 o + + 3 4 o + o 3 4 o o + 3 4 o o o 
BaY4Cr crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one Cr(1) atom. The Ba(1)-Cr(1) bond length is 0.16 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to three equivalent Y(2) and one Cr(1) atom. There are two shorter (3.58 Å) and one longer (4.31 Å) Y(1)-Y(2) bond length. The Y(1)-Cr(1) bond length is 2.54 Å. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to nine equivalent Y(1) atoms. Cr(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Y(1) atoms.