The crystal structure described by Co2PS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one P(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CoPS5 octahedra that share corners with four equivalent Co(1)PS5 octahedra, corners with eight equivalent Co(2)P2S4 octahedra,  a cornercorner with one P(1)Co3S tetrahedra,  a cornercorner with one S(2)Co3P tetrahedra, corners with two equivalent S(1)Co3S tetrahedra, and corners with two equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the second Co site, Co(2) is bonded to two equivalent P(1), one S(1), one S(3), and two equivalent S(2) atoms to form CoP2S4 octahedra that share corners with four equivalent Co(2)P2S4 octahedra, corners with eight equivalent Co(1)PS5 octahedra,  a cornercorner with one S(1)Co3S tetrahedra,  a cornercorner with one S(3)Co3S tetrahedra, corners with two equivalent P(1)Co3S tetrahedra, and corners with two equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. P(1) is bonded to one Co(1), two equivalent Co(2), and one S(2) atom to form PCo3S tetrahedra that share  a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent P(1)Co3S tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Co(2), two equivalent Co(1), and one S(3) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(1)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. In the second S site, S(2) is bonded to one Co(1), two equivalent Co(2), and one P(1) atom to form SCo3P tetrahedra that share  a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent S(2)Co3P tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent P(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the third S site, S(3) is bonded to one Co(2), two equivalent Co(1), and one S(1) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(3)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. is represented by the CIF card [CIF]
data_Co2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.431
_cell_length_c   5.484
_cell_angle_alpha   89.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.742
_cell_formula_units_Z   2
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  0.501  0.496  0.752  1.0
  Co  Co1  1  0.001  0.504  0.248  1.0
  Co  Co2  1  0.497  0.999  0.245  1.0
  Co  Co3  1  0.997  0.001  0.755  1.0
  P  P4  1  0.115  0.888  0.133  1.0
  P  P5  1  0.615  0.112  0.867  1.0
  S  S6  1  0.886  0.617  0.638  1.0
  S  S7  1  0.386  0.383  0.362  1.0
  S  S8  1  0.887  0.112  0.363  1.0
  S  S9  1  0.387  0.888  0.637  1.0
  S  S10  1  0.113  0.383  0.864  1.0
  S  S11  1  0.613  0.617  0.136  1.0
[/CIF]
.
The crystal structure described by Co2PS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one P(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CoPS5 octahedra that share corners with four equivalent Co(1)PS5 octahedra, corners with eight equivalent Co(2)P2S4 octahedra,  a cornercorner with one P(1)Co3S tetrahedra,  a cornercorner with one S(2)Co3P tetrahedra, corners with two equivalent S(1)Co3S tetrahedra, and corners with two equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the second Co site, Co(2) is bonded to two equivalent P(1), one S(1), one S(3), and two equivalent S(2) atoms to form CoP2S4 octahedra that share corners with four equivalent Co(2)P2S4 octahedra, corners with eight equivalent Co(1)PS5 octahedra,  a cornercorner with one S(1)Co3S tetrahedra,  a cornercorner with one S(3)Co3S tetrahedra, corners with two equivalent P(1)Co3S tetrahedra, and corners with two equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. P(1) is bonded to one Co(1), two equivalent Co(2), and one S(2) atom to form PCo3S tetrahedra that share  a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent P(1)Co3S tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Co(2), two equivalent Co(1), and one S(3) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(1)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. In the second S site, S(2) is bonded to one Co(1), two equivalent Co(2), and one P(1) atom to form SCo3P tetrahedra that share  a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent S(2)Co3P tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent P(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the third S site, S(3) is bonded to one Co(2), two equivalent Co(1), and one S(1) atom to form distorted SCo3S tetrahedra that share  a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(3)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. is represented by the CIF card [CIF]
data_Co2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.431
_cell_length_c   5.484
_cell_angle_alpha   89.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.742
_cell_formula_units_Z   2
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  0.501  0.496  0.752  1.0
  Co  Co1  1  0.001  0.504  0.248  1.0
  Co  Co2  1  0.497  0.999  0.245  1.0
  Co  Co3  1  0.997  0.001  0.755  1.0
  P  P4  1  0.115  0.888  0.133  1.0
  P  P5  1  0.615  0.112  0.867  1.0
  S  S6  1  0.886  0.617  0.638  1.0
  S  S7  1  0.386  0.383  0.362  1.0
  S  S8  1  0.887  0.112  0.363  1.0
  S  S9  1  0.387  0.888  0.637  1.0
  S  S10  1  0.113  0.383  0.864  1.0
  S  S11  1  0.613  0.617  0.136  1.0
[/CIF]
.