data_CoPCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.97
_cell_length_b   11.97
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPCl3
_chemical_formula_sum   'Co6 P6 Cl18'
_cell_volume   703.45
_cell_formula_units_Z   6
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
  Co  Co18  1  0.0  0.0  0.31  1.0
  Co  Co19  1  0.0  0.0  0.15  1.0
  Co  Co20  1  0.98  0.46  0.86  1.0
  Co  Co21  1  0.0  0.91  0.03  1.0
  Co  Co22  1  0.98  0.46  0.03  1.0
  Co  Co23  1  0.0  0.91  0.86  1.0
  P  P24  1  0.99  0.48  0.4  1.0
  P  P25  1  0.97  0.88  0.4  1.0
  P  P26  1  0.02  0.0  0.4  1.0
  P  P27  1  0.03  0.88  0.57  1.0
  P  P28  1  0.01  0.48  0.57  1.0
  P  P29  1  0.95  0.0  0.57  1.0
  Cl  Cl0  1  0.9  0.83  0.72  1.0
  Cl  Cl1  1  0.89  0.54  0.72  1.0
  Cl  Cl2  1  0.19  0.0  0.72  1.0
  Cl  Cl3  1  0.11  0.54  0.88  1.0
  Cl  Cl4  1  0.1  0.83  0.88  1.0
  Cl  Cl5  1  0.78  0.0  0.88  1.0
  Cl  Cl6  1  0.04  0.3  0.16  1.0
  Cl  Cl7  1  0.87  0.45  0.16  1.0
  Cl  Cl8  1  0.05  0.62  0.16  1.0
  Cl  Cl9  1  0.95  0.07  0.32  1.0
  Cl  Cl10  1  0.12  0.92  0.32  1.0
  Cl  Cl11  1  0.93  0.74  0.32  1.0
  Cl  Cl12  1  0.93  0.3  0.32  1.0
  Cl  Cl13  1  0.1  0.45  0.32  1.0
  Cl  Cl14  1  0.92  0.62  0.32  1.0
  Cl  Cl15  1  0.05  0.07  0.16  1.0
  Cl  Cl16  1  0.88  0.92  0.16  1.0
  Cl  Cl17  1  0.07  0.74  0.16  1.0

data_CoPCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   11.97
_cell_length_c   11.97
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPCl3
_chemical_formula_sum   'Co6 P6 Cl18'
_cell_volume   703.45
_cell_formula_units_Z   6
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
  Co  Co0  1  0.03  0.0  0.91  1.0
  Co  Co1  1  0.03  0.98  0.46  1.0
  Co  Co2  1  0.15  0.0  0.0  1.0
  Co  Co3  1  0.31  0.0  0.0  1.0
  Co  Co4  1  0.86  0.0  0.91  1.0
  Co  Co5  1  0.86  0.98  0.46  1.0
  P  P6  1  0.4  0.02  0.0  1.0
  P  P7  1  0.4  0.97  0.88  1.0
  P  P8  1  0.4  0.99  0.48  1.0
  P  P9  1  0.57  0.01  0.48  1.0
  P  P10  1  0.57  0.03  0.88  1.0
  P  P11  1  0.57  0.95  0.0  1.0
  Cl  Cl12  1  0.16  0.04  0.3  1.0
  Cl  Cl13  1  0.16  0.05  0.07  1.0
  Cl  Cl14  1  0.16  0.05  0.62  1.0
  Cl  Cl15  1  0.16  0.07  0.74  1.0
  Cl  Cl16  1  0.16  0.87  0.45  1.0
  Cl  Cl17  1  0.16  0.88  0.92  1.0
  Cl  Cl18  1  0.32  0.1  0.45  1.0
  Cl  Cl19  1  0.32  0.12  0.92  1.0
  Cl  Cl20  1  0.32  0.92  0.62  1.0
  Cl  Cl21  1  0.32  0.93  0.74  1.0
  Cl  Cl22  1  0.32  0.93  0.3  1.0
  Cl  Cl23  1  0.32  0.95  0.07  1.0
  Cl  Cl24  1  0.72  0.19  0.0  1.0
  Cl  Cl25  1  0.72  0.89  0.54  1.0
  Cl  Cl26  1  0.72  0.9  0.83  1.0
  Cl  Cl27  1  0.88  0.1  0.83  1.0
  Cl  Cl28  1  0.88  0.11  0.54  1.0
  Cl  Cl29  1  0.88  0.78  0.0  1.0

Co Co Co Co Co Co P P P P P P Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Co Co Co Co Co Co 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 8 o o o 0 7 - - o 0 11 - o o 0 21 - o o 0 28 - - o 1 27 o o o 1 17 - o - 1 21 - o o 1 28 - - o 2 4 o o + 2 13 o o o 2 15 + o o 3 5 o o - 3 16 o o - 4 15 + o - 4 19 o o o 5 12 - o o 5 14 o + o 5 16 o o o 6 10 + o o 6 13 o o o 6 25 + o o 7 8 + + o 7 9 + o o 7 22 + o o 7 23 o o o 8 11 - o o 8 21 - o o 8 22 o - o 9 12 - o o 9 14 o + o 9 16 o o o 9 22 o o o 10 13 - o o 10 25 o o o 11 17 o o o 11 21 o o o 13 26 o o o 14 16 o - o 16 29 o o + 17 28 o - + 17 21 o o + 18 25 o o o 18 24 - o o 20 29 o o o 21 27 + o o 23 26 o o o 24 25 + o o 