data_CrNiP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiP4
_chemical_formula_sum   'Cr1 Ni1 P4'
_cell_volume   78.45
_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
  Ni  Ni1  1  0.7  0.7  0.7  1.0
  P  P2  1  0.55  0.55  0.25  1.0
  P  P3  1  0.55  0.25  0.55  1.0
  P  P4  1  0.25  0.55  0.55  1.0
  P  P5  1  0.25  0.25  0.25  1.0

data_CrNiP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrNiP4
_chemical_formula_sum   'Cr3 Ni3 P12'
_cell_volume   235.35
_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
  Ni  Ni1  3  0.0  0.0  0.3  1.0
  P  P2  9  0.2  0.1  0.55  1.0
  P  P3  3  0.0  0.0  0.75  1.0

Cr Ni P P P P
Cr Ni P P P P 0 5 o - o 0 5 - o o 0 5 o o - 0 5 o o o 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 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 
CrNiP4 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1), four equivalent P(2), and six equivalent P(1) atoms. All Cr(1)-Ni(1) bond lengths are 2.80 Å. All Cr(1)-P(2) bond lengths are 2.94 Å. All Cr(1)-P(1) bond lengths are 2.81 Å. Ni(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent P(1) atoms. All Ni(1)-P(1) bond lengths are 2.18 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 7-coordinate geometry to four equivalent Cr(1) and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.46 Å. In the second P site, P(1) is bonded in a 3-coordinate geometry to two equivalent Cr(1), one Ni(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 1.42 Å.