data_CoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44
_cell_length_b   5.96
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSe
_chemical_formula_sum   'Co12 Se12'
_cell_volume   363.19
_cell_formula_units_Z   12
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  Co0  1  0.72  0.37  0.84  1.0
  Co  Co1  1  0.72  0.59  0.61  1.0
  Co  Co2  1  0.72  0.39  0.84  1.0
  Co  Co3  1  0.72  0.57  0.61  1.0
  Co  Co4  1  0.79  0.02  0.84  1.0
  Co  Co5  1  0.65  0.94  0.61  1.0
  Co  Co6  1  0.65  0.04  0.84  1.0
  Co  Co7  1  0.79  0.93  0.61  1.0
  Co  Co8  1  0.15  0.49  0.0  1.0
  Co  Co9  1  0.29  0.47  0.23  1.0
  Co  Co10  1  0.29  0.47  0.0  1.0
  Co  Co11  1  0.15  0.49  0.23  1.0
  Se  Se12  1  0.97  0.3  0.84  1.0
  Se  Se13  1  0.47  0.66  0.61  1.0
  Se  Se14  1  0.47  0.32  0.84  1.0
  Se  Se15  1  0.97  0.64  0.61  1.0
  Se  Se16  1  0.52  0.46  0.84  1.0
  Se  Se17  1  0.93  0.5  0.61  1.0
  Se  Se18  1  0.93  0.44  0.84  1.0
  Se  Se19  1  0.52  0.52  0.61  1.0
  Se  Se20  1  0.52  0.49  0.0  1.0
  Se  Se21  1  0.92  0.47  0.23  1.0
  Se  Se22  1  0.92  0.47  0.0  1.0
  Se  Se23  1  0.52  0.49  0.23  1.0

data_CoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.96
_cell_length_b   6.45
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSe
_chemical_formula_sum   'Co12 Se12'
_cell_volume   363.19
_cell_formula_units_Z   12
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  Co0  1  0.02  0.84  0.79  1.0
  Co  Co1  1  0.04  0.84  0.65  1.0
  Co  Co2  1  0.37  0.84  0.72  1.0
  Co  Co3  1  0.39  0.84  0.72  1.0
  Co  Co4  1  0.47  0.0  0.29  1.0
  Co  Co5  1  0.47  0.23  0.29  1.0
  Co  Co6  1  0.49  0.0  0.15  1.0
  Co  Co7  1  0.49  0.23  0.15  1.0
  Co  Co8  1  0.57  0.61  0.72  1.0
  Co  Co9  1  0.59  0.61  0.72  1.0
  Co  Co10  1  0.93  0.61  0.79  1.0
  Co  Co11  1  0.94  0.61  0.65  1.0
  Se  Se12  1  0.3  0.84  0.97  1.0
  Se  Se13  1  0.32  0.84  0.47  1.0
  Se  Se14  1  0.44  0.84  0.93  1.0
  Se  Se15  1  0.46  0.84  0.52  1.0
  Se  Se16  1  0.47  0.0  0.92  1.0
  Se  Se17  1  0.47  0.23  0.92  1.0
  Se  Se18  1  0.49  0.0  0.52  1.0
  Se  Se19  1  0.49  0.23  0.52  1.0
  Se  Se20  1  0.5  0.61  0.93  1.0
  Se  Se21  1  0.52  0.61  0.52  1.0
  Se  Se22  1  0.64  0.61  0.97  1.0
  Se  Se23  1  0.66  0.61  0.47  1.0

Co Co Co Co Co Co Co Co Co Co Co Co Se Se Se Se Se Se Se Se Se Se Se Se
Co Co Co Co Co Co Co Co Co Co Co Co Se Se Se Se Se Se Se Se Se Se Se Se 0 2 o o o 1 3 o o o 4 6 o o o 4 7 o - o 5 7 o o o 5 6 o + o 8 10 o o o 8 11 o o o 9 11 o o o 9 10 o o o 12 18 o o o 13 19 o o o 14 16 o o o 15 17 o o o 16 20 o o + 18 22 o o + 20 23 o o o 21 22 o o o 
CoSe crystallizes in the triclinic P1 space group. There are twelve inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Co(3) and one Co(7) atom. The Co(1)-Co(3) bond length is 0.11 Å. The Co(1)-Co(7) bond length is 2.12 Å. In the second Co site, Co(2) is bonded in a single-bond geometry to one Co(4), one Co(8), and one Se(8) atom. The Co(2)-Co(4) bond length is 0.11 Å. The Co(2)-Co(8) bond length is 2.12 Å. The Co(2)-Se(8) bond length is 1.96 Å. In the third Co site, Co(3) is bonded in a single-bond geometry to one Co(1) and one Se(5) atom. The Co(3)-Se(5) bond length is 1.96 Å. In the fourth Co site, Co(4) is bonded in a distorted single-bond geometry to one Co(2), one Se(6), and one Se(8) atom. The Co(4)-Se(6) bond length is 1.96 Å. The Co(4)-Se(8) bond length is 1.97 Å. In the fifth Co site, Co(5) is bonded in a 3-coordinate geometry to one Co(7), one Co(8), and one Se(1) atom. The Co(5)-Co(7) bond length is 1.30 Å. The Co(5)-Co(8) bond length is 1.56 Å. The Co(5)-Se(1) bond length is 2.42 Å. In the sixth Co site, Co(6) is bonded in a 3-coordinate geometry to one Co(7), one Co(8), and one Se(2) atom. The Co(6)-Co(7) bond length is 1.56 Å. The Co(6)-Co(8) bond length is 1.30 Å. The Co(6)-Se(2) bond length is 2.42 Å. In the seventh Co site, Co(7) is bonded in a 4-coordinate geometry to one Co(1), one Co(5), one Co(6), and one Se(3) atom. The Co(7)-Se(3) bond length is 2.42 Å. In the eighth Co site, Co(8) is bonded in a 4-coordinate geometry to one Co(2), one Co(5), one Co(6), and one Se(4) atom. The Co(8)-Se(4) bond length is 2.42 Å. In the ninth Co site, Co(9) is bonded in a distorted rectangular see-saw-like geometry to one Co(11), one Co(12), one Se(1), and one Se(11) atom. The Co(9)-Co(11) bond length is 1.29 Å. The Co(9)-Co(12) bond length is 1.45 Å. The Co(9)-Se(1) bond length is 2.29 Å. The Co(9)-Se(11) bond length is 2.21 Å. In the tenth Co site, Co(10) is bonded in a distorted T-shaped geometry to one Co(11), one Co(12), and one Se(12) atom. The Co(10)-Co(11) bond length is 1.45 Å. The Co(10)-Co(12) bond length is 1.29 Å. The Co(10)-Se(12) bond length is 2.21 Å. In the eleventh Co site, Co(11) is bonded in a distorted rectangular see-saw-like geometry to one Co(10), one Co(9), one Se(3), and one Se(9) atom. The Co(11)-Se(3) bond length is 2.19 Å. The Co(11)-Se(9) bond length is 2.21 Å. In the twelfth Co site, Co(12) is bonded in a 4-coordinate geometry to one Co(10), one Co(9), one Se(10), and one Se(4) atom. The Co(12)-Se(10) bond length is 2.21 Å. The Co(12)-Se(4) bond length is 3.15 Å. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Co(5), one Co(9), and one Se(7) atom. The Se(1)-Se(7) bond length is 0.94 Å. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Co(6) and one Se(8) atom. The Se(2)-Se(8) bond length is 0.94 Å. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Co(11), one Co(7), and one Se(5) atom. The Se(3)-Se(5) bond length is 0.94 Å. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Co(12), one Co(8), and one Se(6) atom. The Se(4)-Se(6) bond length is 0.94 Å. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Co(3), one Se(3), one Se(8), and one Se(9) atom. The Se(5)-Se(8) bond length is 1.50 Å. The Se(5)-Se(9) bond length is 1.06 Å. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one Co(4), one Se(4), and one Se(7) atom. The Se(6)-Se(7) bond length is 1.50 Å. In the seventh Se site, Se(7) is bonded in a 2-coordinate geometry to one Se(1), one Se(11), and one Se(6) atom. The Se(7)-Se(11) bond length is 1.06 Å. In the eighth Se site, Se(8) is bonded in a 4-coordinate geometry to one Co(2), one Co(4), one Se(2), and one Se(5) atom. In the ninth Se site, Se(9) is bonded in a 1-coordinate geometry to one Co(11), one Se(12), and one Se(5) atom. The Se(9)-Se(12) bond length is 1.45 Å. In the tenth Se site, Se(10) is bonded in a distorted L-shaped geometry to one Co(12) and one Se(11) atom. The Se(10)-Se(11) bond length is 1.45 Å. In the eleventh Se site, Se(11) is bonded in a 1-coordinate geometry to one Co(9), one Se(10), and one Se(7) atom. In the twelfth Se site, Se(12) is bonded in a distorted L-shaped geometry to one Co(10) and one Se(9) atom.