data_CrFeP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeP4
_chemical_formula_sum   'Cr1 Fe1 P4'
_cell_volume   79.21
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.7  0.7  0.7  1.0
  P  P2  1  0.55  0.55  0.26  1.0
  P  P3  1  0.55  0.26  0.55  1.0
  P  P4  1  0.26  0.55  0.55  1.0
  P  P5  1  0.26  0.26  0.26  1.0

data_CrFeP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrFeP4
_chemical_formula_sum   'Cr3 Fe3 P12'
_cell_volume   237.62
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.3  1.0
  P  P2  9  0.19  0.1  0.54  1.0
  P  P3  3  0.0  0.0  0.74  1.0

Cr Fe P P P P
Cr Fe P P P P 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 4 o o - 1 2 o o + 1 4 + o o 1 3 o + o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
CrFeP4 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 16-coordinate geometry to three equivalent Fe(1), four equivalent P(2), and nine equivalent P(1) atoms. All Cr(1)-Fe(1) bond lengths are 2.82 Å. There are three shorter (2.91 Å) and one longer (3.10 Å) Cr(1)-P(2) bond length. There are six shorter (2.88 Å) and three longer (3.16 Å) Cr(1)-P(1) bond lengths. Fe(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1), three equivalent P(1), and three equivalent P(2) atoms. All Fe(1)-P(1) bond lengths are 2.22 Å. All Fe(1)-P(2) bond lengths are 3.06 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 10-coordinate geometry to four equivalent Cr(1), three equivalent Fe(1), and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.44 Å. In the second P site, P(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1), one Fe(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 1.41 Å.