data_CrP4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP4Cl
_chemical_formula_sum   'Cr1 P4 Cl1'
_cell_volume   95.01
_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  Cr1  1  0.81  0.81  0.81  1.0
  P  P2  1  0.79  0.79  0.45  1.0
  P  P3  1  0.79  0.45  0.79  1.0
  P  P4  1  0.45  0.79  0.79  1.0
  P  P5  1  0.45  0.45  0.45  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrP4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrP4Cl
_chemical_formula_sum   'Cr3 P12 Cl3'
_cell_volume   285.02
_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  0.19  1.0
  P  P1  9  0.22  0.44  0.99  1.0
  P  P2  3  0.0  0.0  0.55  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Cr P P P P Cl
Cr P P P P Cl 0 3 o o o 0 2 o o o 0 1 o o o 0 4 + o o 0 4 o + o 0 4 o o + 1 2 o o o 1 3 o o o 1 5 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 3 o o o 2 5 + o + 2 4 + o o 2 4 o o + 2 4 o o o 3 5 o + + 3 4 o + o 3 4 o o + 3 4 o o o 4 5 o o + 4 5 o + o 4 5 + o o 
CrP4Cl crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 4-coordinate geometry to three equivalent P(1), three equivalent P(2), and one Cl(1) atom. All Cr(1)-P(1) bond lengths are 1.94 Å. All Cr(1)-P(2) bond lengths are 2.98 Å. The Cr(1)-Cl(1) bond length is 2.37 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent P(1), and one Cl(1) atom. Both P(1)-P(1) bond lengths are 1.75 Å. The P(1)-Cl(1) bond length is 1.95 Å. In the second P site, P(2) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. Cl(1) is bonded in a trigonal pyramidal geometry to one Cr(1) and three equivalent P(1) atoms.