data_Y2CrH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2CrH6
_chemical_formula_sum   'Y2 Cr1 H6'
_cell_volume   85.7
_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
  Y  Y0  1  0.25  0.25  0.25  1.0
  Y  Y1  1  0.75  0.75  0.75  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  H  H3  1  0.5  0.5  0.28  1.0
  H  H4  1  0.5  0.72  0.5  1.0
  H  H5  1  0.72  0.5  0.5  1.0
  H  H6  1  0.5  0.5  0.72  1.0
  H  H7  1  0.5  0.28  0.5  1.0
  H  H8  1  0.28  0.5  0.5  1.0

data_Y2CrH6
_symmetry_space_group_name_H-M   R-3m
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   12.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   166
_chemical_formula_structural   Y2CrH6
_chemical_formula_sum   'Y6 Cr3 H18'
_cell_volume   257.1
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, x-y, z'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-x+1/3, -y+2/3, -z+2/3'
  15  '-y+1/3, x-y+2/3, z+2/3'
  16  'y+1/3, -x+y+2/3, -z+2/3'
  17  '-x+y+1/3, -x+2/3, z+2/3'
  18  'x-y+1/3, x+2/3, -z+2/3'
  19  'y+1/3, x+2/3, -z+2/3'
  20  '-y+1/3, -x+2/3, z+2/3'
  21  'x-y+1/3, -y+2/3, -z+2/3'
  22  '-x+y+1/3, y+2/3, z+2/3'
  23  '-x+1/3, -x+y+2/3, -z+2/3'
  24  'x+1/3, x-y+2/3, z+2/3'
  25  'x+2/3, y+1/3, z+1/3'
  26  '-x+2/3, -y+1/3, -z+1/3'
  27  '-y+2/3, x-y+1/3, z+1/3'
  28  'y+2/3, -x+y+1/3, -z+1/3'
  29  '-x+y+2/3, -x+1/3, z+1/3'
  30  'x-y+2/3, x+1/3, -z+1/3'
  31  'y+2/3, x+1/3, -z+1/3'
  32  '-y+2/3, -x+1/3, z+1/3'
  33  'x-y+2/3, -y+1/3, -z+1/3'
  34  '-x+y+2/3, y+1/3, z+1/3'
  35  '-x+2/3, -x+y+1/3, -z+1/3'
  36  '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
  Y  Y0  6  0.0  0.0  0.25  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  H  H2  18  0.07  0.15  0.43  1.0

Y Y Cr H H H H H H
Y2CrH6 crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to four equivalent Cr(1), three equivalent H(1), and three equivalent H(2) atoms. There is one shorter (3.02 Å) and three longer (3.03 Å) Y(1)-Cr(1) bond lengths. All Y(1)-H(1) bond lengths are 2.24 Å. All Y(1)-H(2) bond lengths are 2.23 Å. In the second Y site, Y(2) is bonded in a 3-coordinate geometry to four equivalent Cr(1), three equivalent H(1), and three equivalent H(2) atoms. All Y(2)-Cr(1) bond lengths are 3.03 Å. All Y(2)-H(1) bond lengths are 2.23 Å. All Y(2)-H(2) bond lengths are 2.24 Å. Cr(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Y(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), and two equivalent H(1) atoms. Both H(1)-H(1) bond lengths are 1.09 Å. In the second H site, H(2) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), and two equivalent H(2) atoms. Both H(2)-H(2) bond lengths are 1.09 Å.