data_Co4PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co4PCl
_chemical_formula_sum   'Co4 P1 Cl1'
_cell_volume   80.48
_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  0.29  0.56  0.56  1.0
  Co  Co2  1  0.56  0.56  0.29  1.0
  Co  Co3  1  0.56  0.29  0.56  1.0
  Co  Co4  1  0.29  0.29  0.29  1.0
  P  P5  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.71  0.71  0.71  1.0

data_Co4PCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co4PCl
_chemical_formula_sum   'Co12 P3 Cl3'
_cell_volume   241.43
_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  0.18  0.09  0.53  1.0
  Co  Co1  3  0.0  0.0  0.71  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.29  1.0

Co Co Co Co P Cl
Co4PCl 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), three equivalent P(1), and one Cl(1) atom. The Co(1)-Co(2) bond length is 2.26 Å. Both Co(1)-Co(1) bond lengths are 1.30 Å. There are two shorter (3.00 Å) and one longer (3.09 Å) Co(1)-P(1) bond length. The Co(1)-Cl(1) bond length is 2.32 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Co(1), three equivalent P(1), and three equivalent Cl(1) atoms. All Co(2)-P(1) bond lengths are 2.84 Å. All Co(2)-Cl(1) bond lengths are 2.99 Å. P(1) is bonded in a 15-coordinate geometry to three equivalent Co(2), nine equivalent Co(1), and three equivalent Cl(1) atoms. All P(1)-Cl(1) bond lengths are 2.85 Å. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and three equivalent P(1) atoms.