data_YCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCo2Se
_chemical_formula_sum   'Y1 Co2 Se1'
_cell_volume   68.5
_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  Y3  1  0.62  0.62  0.62  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.87  0.87  0.87  1.0
  Se  Se2  1  0.25  0.25  0.25  1.0

data_YCo2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YCo2Se
_chemical_formula_sum   'Y3 Co6 Se3'
_cell_volume   205.49
_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
  Y  Y0  3  0.0  0.0  0.38  1.0
  Co  Co1  3  0.0  0.0  -0.0  1.0
  Co  Co2  3  0.0  0.0  0.13  1.0
  Se  Se3  3  0.0  0.0  0.75  1.0

Y Co Co Se
Y Co Co Se 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - - - 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 2 3 + + o 2 3 + o + 2 3 o + + 
YCo2Se crystallizes in the trigonal R3m space group. Y(1) is bonded in a 10-coordinate geometry to three equivalent Co(1), four equivalent Co(2), and three equivalent Se(1) atoms. All Y(1)-Co(1) bond lengths are 2.70 Å. There is one shorter (2.78 Å) and three longer (2.82 Å) Y(1)-Co(2) bond lengths. All Y(1)-Se(1) bond lengths are 2.70 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to three equivalent Y(1), one Co(2), and four equivalent Se(1) atoms. The Co(1)-Co(2) bond length is 1.45 Å. There is one shorter (2.78 Å) and three longer (2.82 Å) Co(1)-Se(1) bond lengths. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to four equivalent Y(1), one Co(1), and three equivalent Se(1) atoms. All Co(2)-Se(1) bond lengths are 2.70 Å. Se(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), three equivalent Co(2), and four equivalent Co(1) atoms.