data_Cr2(PCl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   18.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2(PCl3)3
_chemical_formula_sum   'Cr4 P6 Cl18'
_cell_volume   975.35
_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  Cr18  1  0.02  0.04  0.19  1.0
  Cr  Cr19  1  0.02  0.96  0.03  1.0
  Cr  Cr20  1  0.02  0.96  0.13  1.0
  Cr  Cr21  1  0.02  0.04  0.28  1.0
  P  P22  1  0.02  0.52  0.58  1.0
  P  P23  1  0.02  0.48  0.74  1.0
  P  P24  1  0.02  0.17  0.48  1.0
  P  P25  1  0.02  0.83  0.32  1.0
  P  P26  1  0.02  0.83  0.84  1.0
  P  P27  1  0.02  0.17  1.0  1.0
  Cl  Cl0  1  0.47  0.96  0.58  1.0
  Cl  Cl1  1  0.57  0.96  0.58  1.0
  Cl  Cl2  1  0.02  0.89  0.58  1.0
  Cl  Cl3  1  0.57  0.04  0.74  1.0
  Cl  Cl4  1  0.47  0.04  0.74  1.0
  Cl  Cl5  1  0.02  0.11  0.74  1.0
  Cl  Cl6  1  0.91  0.76  0.78  1.0
  Cl  Cl7  1  0.13  0.76  0.78  1.0
  Cl  Cl8  1  0.02  0.76  0.36  1.0
  Cl  Cl9  1  0.13  0.24  0.94  1.0
  Cl  Cl10  1  0.91  0.24  0.94  1.0
  Cl  Cl11  1  0.02  0.24  0.52  1.0
  Cl  Cl12  1  0.91  0.24  0.53  1.0
  Cl  Cl13  1  0.13  0.24  0.53  1.0
  Cl  Cl14  1  0.02  0.24  0.96  1.0
  Cl  Cl15  1  0.13  0.76  0.38  1.0
  Cl  Cl16  1  0.91  0.76  0.38  1.0
  Cl  Cl17  1  0.02  0.76  0.8  1.0

data_Cr2(PCl3)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   18.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.46
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cr2(PCl3)3
_chemical_formula_sum   'Cr4 P6 Cl18'
_cell_volume   975.35
_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  0.0  0.04  0.13  1.0
  Cr  Cr1  2  0.0  0.04  0.03  1.0
  P  P2  2  0.0  0.17  0.84  1.0
  P  P3  2  0.0  0.17  0.32  1.0
  P  P4  2  0.0  0.48  0.58  1.0
  Cl  Cl5  2  0.0  0.11  0.58  1.0
  Cl  Cl6  2  0.0  0.24  0.8  1.0
  Cl  Cl7  2  0.0  0.24  0.36  1.0
  Cl  Cl8  2  0.11  0.24  0.78  1.0
  Cl  Cl9  2  0.11  0.76  0.62  1.0
  Cl  Cl10  2  0.11  0.24  0.38  1.0
  Cl  Cl11  2  0.11  0.76  0.22  1.0
  Cl  Cl12  2  0.45  0.96  0.42  1.0
  Cl  Cl13  2  0.45  0.04  0.58  1.0

Cr Cr Cr Cr P P P P P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Cr Cr Cr Cr P P P P P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 2 o - o 0 3 o o o 1 9 o + - 1 2 o o o 3 7 o - o 4 21 o o o 4 22 - o o 4 12 o o o 5 27 o o o 5 17 o o o 5 15 o o o 6 21 o o o 6 12 o - o 7 18 o o o 8 27 o o o 8 15 o + o 9 24 o o o 10 11 o o o 10 12 o o o 12 23 o + o 12 21 o + o 12 22 - + o 13 14 o o o 13 15 + o o 15 27 o - o 15 17 o - o 15 16 - - o 16 27 + o o 17 27 o o o 18 26 - o o 18 25 o o o 19 24 o o o 20 24 + o o 21 22 - o o 21 23 o o o 