data_CrP3H9(CO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   11.21
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   94.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP3H9(CO)3
_chemical_formula_sum   'Cr2 P6 H18 C6 O6'
_cell_volume   475.58
_cell_formula_units_Z   2
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  Cr6  1  0.25  0.41  0.69  1.0
  Cr  Cr7  1  0.58  0.8  0.02  1.0
  P  P32  1  0.7  0.03  0.84  1.0
  P  P33  1  0.7  0.79  0.84  1.0
  P  P34  1  0.48  0.41  0.69  1.0
  P  P35  1  0.35  0.8  0.03  1.0
  P  P36  1  0.13  0.42  0.87  1.0
  P  P37  1  0.13  0.18  0.87  1.0
  H  H8  1  0.76  0.93  0.56  1.0
  H  H9  1  0.76  0.88  0.56  1.0
  H  H10  1  0.76  0.41  0.91  1.0
  H  H11  1  0.36  0.47  0.0  1.0
  H  H12  1  0.36  0.35  0.0  1.0
  H  H13  1  0.31  0.99  0.69  1.0
  H  H14  1  0.31  0.83  0.69  1.0
  H  H15  1  0.87  0.6  0.17  1.0
  H  H16  1  0.87  0.22  0.17  1.0
  H  H17  1  0.95  1.0  0.55  1.0
  H  H18  1  0.95  0.61  0.55  1.0
  H  H19  1  0.52  0.38  0.02  1.0
  H  H20  1  0.52  0.23  0.02  1.0
  H  H21  1  0.46  0.86  0.72  1.0
  H  H22  1  0.46  0.74  0.72  1.0
  H  H23  1  0.07  0.8  0.8  1.0
  H  H24  1  0.06  0.33  0.16  1.0
  H  H25  1  0.06  0.28  0.16  1.0
  C  C0  1  0.38  0.1  0.32  1.0
  C  C1  1  0.38  0.5  0.32  1.0
  C  C2  1  0.22  0.8  0.6  1.0
  C  C3  1  0.61  0.41  0.11  1.0
  C  C4  1  0.45  0.71  0.4  1.0
  C  C5  1  0.45  0.11  0.4  1.0
  O  O26  1  0.34  0.8  0.88  1.0
  O  O27  1  0.13  0.9  0.88  1.0
  O  O28  1  0.13  0.71  0.88  1.0
  O  O29  1  0.7  0.5  0.83  1.0
  O  O30  1  0.7  0.31  0.83  1.0
  O  O31  1  0.48  0.41  0.84  1.0

data_CrP3H9(CO)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.31
_cell_length_b   6.73
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.15
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrP3H9(CO)3
_chemical_formula_sum   'Cr2 P6 H18 C6 O6'
_cell_volume   475.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.33  0.83  0.8  1.0
  P  P1  2  0.22  0.02  0.58  1.0
  P  P2  2  0.22  0.02  0.82  1.0
  P  P3  2  0.44  0.17  0.2  1.0
  H  H4  2  0.04  0.69  0.0  1.0
  H  H5  2  0.04  0.69  0.39  1.0
  H  H6  2  0.15  0.3  0.67  1.0
  H  H7  2  0.15  0.3  0.72  1.0
  H  H8  2  0.16  0.95  0.2  1.0
  H  H9  2  0.4  0.83  0.23  1.0
  H  H10  2  0.4  0.83  0.38  1.0
  H  H11  2  0.45  0.14  0.74  1.0
  H  H12  2  0.45  0.14  0.86  1.0
  C  C13  2  0.31  0.75  0.2  1.0
  C  C14  2  0.46  0.46  0.5  1.0
  C  C15  2  0.46  0.46  0.9  1.0
  O  O16  2  0.22  0.02  0.1  1.0
  O  O17  2  0.22  0.02  0.29  1.0
  O  O18  2  0.43  0.02  0.2  1.0

Cr Cr P P P P P P H H H H H H H H H H H H H H H H H H C C C C C C O O O O O O
Cr Cr P P P P P P H H H H H H H H H H H H H H H H H H C C C C C C O O O O O O 0 6 o o o 0 4 o o o 0 37 o o o 0 7 o o o 0 18 - o o 1 32 o o - 1 5 o o o 1 3 o o - 1 2 o + - 1 15 o o o 2 21 o - o 2 13 o - o 2 20 o o + 2 17 o - o 2 9 o - o 2 8 o - o 2 3 o - o 3 22 o o o 3 21 o o o 3 15 o o + 3 18 o o o 4 37 o o o 4 27 o o o 5 32 o o - 5 30 o o o 6 12 o o + 6 11 o o + 6 7 o o o 6 15 - o + 6 18 - o o 7 25 o o + 7 24 o o + 7 16 - o + 7 13 o - o 7 20 o o + 7 12 o o + 8 9 o o o 8 17 o o o 9 18 o o o 10 36 o o o 10 35 o o o 10 15 o o + 11 37 o o - 11 19 o o o 11 12 o o o 11 27 o o o 12 19 o o o 12 20 o o o 12 27 o o o 13 33 o o o 13 21 o o o 13 14 o o o 14 28 o o o 14 21 o o o 14 22 o o o 14 30 o o o 15 29 o o o 15 35 o o - 15 24 + o o 15 34 + o - 15 18 o o o 16 25 + o o 18 35 o o o 18 34 + o o 18 28 + o o 18 23 + o o 19 29 o o o 19 20 o o o 19 27 o o o 20 36 o o - 21 22 o o o 21 30 o o o 22 32 o o o 22 30 o o o 23 34 o o o 23 33 o o o 24 25 o o o 26 31 o o o 27 29 o o o 27 30 o o o 28 30 o o o 