data_CrMoP4
_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   CrMoP4
_chemical_formula_sum   'Cr1 Mo1 P4'
_cell_volume   80.59
_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
  Mo  Mo1  1  0.71  0.71  0.71  1.0
  P  P2  1  0.57  0.57  0.29  1.0
  P  P3  1  0.57  0.29  0.57  1.0
  P  P4  1  0.29  0.57  0.57  1.0
  P  P5  1  0.29  0.29  0.29  1.0

data_CrMoP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrMoP4
_chemical_formula_sum   'Cr3 Mo3 P12'
_cell_volume   241.76
_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
  Mo  Mo1  3  0.0  0.0  0.29  1.0
  P  P2  9  0.19  0.09  0.52  1.0
  P  P3  3  0.0  0.0  0.71  1.0

Cr Mo P P P P
MoCrP4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 6-coordinate geometry to three equivalent Cr(1), three equivalent P(1), and three equivalent P(2) atoms. All Mo(1)-Cr(1) bond lengths are 2.86 Å. All Mo(1)-P(1) bond lengths are 2.30 Å. All Mo(1)-P(2) bond lengths are 3.02 Å. Cr(1) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent P(2), and nine equivalent P(1) atoms. All Cr(1)-P(2) bond lengths are 2.85 Å. There are six shorter (3.02 Å) and three longer (3.03 Å) Cr(1)-P(1) bond lengths. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.38 Å. In the second P site, P(1) is bonded in a 3-coordinate geometry to one Mo(1), three equivalent Cr(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 1.38 Å.