data_Co2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BSe
_chemical_formula_sum   'Co2 B1 Se1'
_cell_volume   43.74
_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  0.4  0.4  0.4  1.0
  Co  Co2  1  0.19  0.19  0.19  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.8  0.8  0.8  1.0

data_Co2BSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co2BSe
_chemical_formula_sum   'Co6 B3 Se3'
_cell_volume   131.21
_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  3  0.0  0.0  0.6  1.0
  Co  Co1  3  0.0  0.0  0.81  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.2  1.0

Co Co B Se
Co Co B Se 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 - - o 1 3 - o - 1 3 o - - 2 3 - - - 2 3 - o - 2 3 o - - 2 3 - - o 
Co2BSe crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to one Co(2), three equivalent B(1), and three equivalent Se(1) atoms. The Co(1)-Co(2) bond length is 1.97 Å. All Co(1)-B(1) bond lengths are 2.37 Å. All Co(1)-Se(1) bond lengths are 2.37 Å. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one Co(1), one B(1), and three equivalent Se(1) atoms. The Co(2)-B(1) bond length is 1.89 Å. All Co(2)-Se(1) bond lengths are 2.37 Å. B(1) is bonded in a distorted linear geometry to one Co(2), three equivalent Co(1), and four equivalent Se(1) atoms. There is one shorter (1.97 Å) and three longer (2.61 Å) B(1)-Se(1) bond lengths. Se(1) is bonded in a 10-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and four equivalent B(1) atoms.