data_AlCo2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo2P
_chemical_formula_sum   'Al1 Co2 P1'
_cell_volume   44.74
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.23  0.23  0.23  1.0
  Co  Co2  1  0.41  0.41  0.41  1.0
  P  P3  1  0.82  0.82  0.82  1.0

data_AlCo2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlCo2P
_chemical_formula_sum   'Al3 Co6 P3'
_cell_volume   134.22
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Co  Co1  3  0.0  0.0  0.59  1.0
  Co  Co2  3  0.0  0.0  0.77  1.0
  P  P3  3  0.0  0.0  0.18  1.0

Al Co Co P
Al Co Co P 0 3 - - - 1 2 o o o 
Co2AlP crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to one Co(2), four equivalent Al(1), and three equivalent P(1) atoms. The Co(1)-Co(2) bond length is 1.78 Å. There is one shorter (2.21 Å) and three longer (2.53 Å) Co(1)-Al(1) bond lengths. All Co(1)-P(1) bond lengths are 2.42 Å. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Co(1), three equivalent Al(1), and three equivalent P(1) atoms. All Co(2)-Al(1) bond lengths are 2.42 Å. All Co(2)-P(1) bond lengths are 2.42 Å. Al(1) is bonded in a 1-coordinate geometry to three equivalent Co(2), four equivalent Co(1), and one P(1) atom. The Al(1)-P(1) bond length is 1.78 Å. P(1) is bonded in a distorted single-bond geometry to three equivalent Co(1), three equivalent Co(2), and one Al(1) atom.