data_Co4BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co4BiSe
_chemical_formula_sum   'Co4 Bi1 Se1'
_cell_volume   90.33
_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
  Co  Co1  1  0.67  0.67  0.45  1.0
  Co  Co2  1  0.67  0.45  0.67  1.0
  Co  Co3  1  0.45  0.67  0.67  1.0
  Co  Co4  1  0.45  0.45  0.45  1.0
  Bi  Bi0  1  0.78  0.78  0.78  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_Co4BiSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co4BiSe
_chemical_formula_sum   'Co12 Bi3 Se3'
_cell_volume   270.99
_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
  Co  Co0  9  0.14  0.07  0.4  1.0
  Co  Co1  3  0.0  0.0  0.55  1.0
  Bi  Bi2  3  0.0  0.0  0.22  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Co Co Co Co Bi Se
Co Co Co Co Bi Se 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 o o - 0 5 + + o 1 2 o o o 1 3 o o o 1 4 o o o 1 4 o - o 1 5 + o + 2 3 o o o 2 4 o o o 2 4 - o o 2 5 o + + 3 4 o o - 3 4 o - o 3 4 - o o 4 5 + + + 
Co4BiSe crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one Co(2), two equivalent Co(1), two equivalent Bi(1), and one Se(1) atom. The Co(1)-Co(2) bond length is 1.88 Å. Both Co(1)-Co(1) bond lengths are 1.08 Å. There is one shorter (2.35 Å) and one longer (2.94 Å) Co(1)-Bi(1) bond length. The Co(1)-Se(1) bond length is 2.44 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Co(1), three equivalent Bi(1), and three equivalent Se(1) atoms. All Co(2)-Bi(1) bond lengths are 2.91 Å. All Co(2)-Se(1) bond lengths are 3.27 Å. Bi(1) is bonded in a 13-coordinate geometry to three equivalent Co(2), six equivalent Co(1), and four equivalent Se(1) atoms. There is one shorter (2.71 Å) and three longer (3.23 Å) Bi(1)-Se(1) bond lengths. Se(1) is bonded in a 4-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and four equivalent Bi(1) atoms.