#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:42:22 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237230
loop_
_publ_author_name
'Xue, Ying-Ying'
'Li, Shu-Ni'
'Jiang, Yu-Cheng'
'Hu, Man-Cheng'
'Zhai, Quan-Guo'
_publ_section_title
;
 Quest for 9-connected robust metal--organic framework platforms based on
 [M3(O/OH)(COO)6(pyridine)3] clusters as excellent gas separation and
 asymmetric supercapacitor materials
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4640
_journal_paper_doi               10.1039/C8TA09080G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C96 H54 Co6 N24 O25'
_chemical_formula_weight         2297.21
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-05 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.2411(6)
_cell_length_b                   19.2411(6)
_cell_length_c                   23.8936(11)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.3640
_cell_measurement_theta_min      4.5290
_cell_volume                     7660.8(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17415
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_T_max  0.7722
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagram
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.423
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1233P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                3322
_reflns_number_total             4548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ta09080g2.cif
_cod_data_source_block           SNNU-54
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-6c2
_cod_database_code               7237230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'-y, -x, -z'
'-x+y, y, z+1/2'
'x, x-y, -z'
'-y, -x, z+1/2'
'-x+y, y, -z'
'x, x-y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.89237(8) 0.89753(7) 0.7500 0.0351(3) Uani 1 2 d S
Co2 Co 0.81411(4) 0.62822(8) 1.0000 0.0423(3) Uani 1 2 d S
N1 N 0.9182(3) 0.7188(4) 0.9542(2) 0.0484(13) Uani 1 1 d .
N2 N 0.7836(4) 0.7847(4) 0.7500 0.0450(15) Uani 1 2 d S
N3 N 0.6053(4) 0.4953(4) 0.7004(2) 0.0587(15) Uani 1 1 d .
N4 N 0.5447(6) 0.3717(5) 0.7500 0.067(3) Uani 1 2 d S
N5 N 0.4587(4) 0.2695(4) 0.5582(2) 0.0596(15) Uani 1 1 d .
O1 O 0.9059(3) 0.6356(3) 1.0469(2) 0.0623(13) Uani 1 1 d .
O2 O 1.0415(5) 0.7006(6) 1.0573(3) 0.128(3) Uani 1 1 d U
O3 O 0.9298(3) 0.8464(3) 0.8134(2) 0.0602(13) Uani 1 1 d .
O4 O 1.0642(3) 0.9094(3) 0.8137(2) 0.0554(12) Uani 1 1 d .
O5 O 1.0000 1.0000 0.7500 0.068(4) Uani 1 6 d S
C1 C 0.9791(5) 0.6865(6) 1.0323(3) 0.077(3) Uani 1 1 d .
C2 C 0.9973(5) 0.8613(4) 0.8314(2) 0.0519(15) Uani 1 1 d .
C3 C 0.9874(5) 0.7309(5) 0.9777(3) 0.0596(18) Uani 1 1 d .
C4 C 1.0610(6) 0.7793(7) 0.9556(4) 0.095(4) Uani 1 1 d .
H4 H 1.1068 0.7829 0.9714 0.114 Uiso 1 1 calc R
C5 C 1.0654(5) 0.8244(6) 0.9070(4) 0.077(3) Uani 1 1 d .
H5 H 1.1148 0.8610 0.8915 0.093 Uiso 1 1 calc R
C6 C 0.9944(5) 0.8123(4) 0.8832(2) 0.0574(16) Uani 1 1 d .
C7 C 0.9233(4) 0.7578(5) 0.9081(3) 0.0509(17) Uani 1 1 d .
H7 H 0.8758 0.7480 0.8910 0.061 Uiso 1 1 calc R
C8 C 0.7548(4) 0.7441(4) 0.7023(2) 0.0472(15) Uani 1 1 d .
H8 H 0.7723 0.7724 0.6689 0.057 Uiso 1 1 calc R
C9 C 0.7009(4) 0.6630(5) 0.6996(3) 0.0544(17) Uani 1 1 d .
H9 H 0.6816 0.6373 0.6655 0.065 Uiso 1 1 calc R
C10 C 0.6763(7) 0.6209(6) 0.7500 0.056(3) Uani 1 2 d S
C11 C 0.6244(6) 0.5310(5) 0.7500 0.049(2) Uani 1 2 d S
C12 C 0.5633(5) 0.4116(4) 0.7021(3) 0.0579(18) Uani 1 1 d .
C13 C 0.4706(6) 0.2397(5) 0.6057(3) 0.075(2) Uani 1 1 d .
H13 H 0.4539 0.1852 0.6068 0.090 Uiso 1 1 calc R
C14 C 0.5060(6) 0.2849(5) 0.6528(4) 0.079(3) Uani 1 1 d .
H14 H 0.5102 0.2610 0.6855 0.095 Uiso 1 1 calc R
C15 C 0.5351(5) 0.3665(4) 0.6505(3) 0.0590(19) Uani 1 1 d .
C16 C 0.5302(5) 0.4003(5) 0.6006(3) 0.067(2) Uani 1 1 d .
H16 H 0.5539 0.4556 0.5968 0.081 Uiso 1 1 calc R
C17 C 0.4896(6) 0.3500(5) 0.5567(3) 0.072(2) Uani 1 1 d .
H17 H 0.4830 0.3725 0.5241 0.086 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O4 94.02(14) . 5_675
O5 Co1 O4 94.02(14) . 2_676
O4 Co1 O4 93.6(3) 5_675 2_676
O5 Co1 O3 91.87(15) . .
O4 Co1 O3 87.22(18) 5_675 .
O4 Co1 O3 173.97(19) 2_676 .
O5 Co1 O3 91.87(15) . 4_556
O4 Co1 O3 173.97(19) 5_675 4_556
O4 Co1 O3 87.22(18) 2_676 4_556
O3 Co1 O3 91.3(3) . 4_556
O5 Co1 N2 175.7(3) . .
O4 Co1 N2 88.9(2) 5_675 .
O4 Co1 N2 88.9(2) 2_676 .
O3 Co1 N2 85.1(2) . .
O3 Co1 N2 85.1(2) 4_556 .
O1 Co2 O1 173.1(3) . 11_657
O1 Co2 N5 89.0(2) . 10_665
O1 Co2 N5 95.6(2) 11_657 10_665
O1 Co2 N5 95.6(2) . 2_666
O1 Co2 N5 89.0(2) 11_657 2_666
N5 Co2 N5 95.4(4) 10_665 2_666
O1 Co2 N1 78.6(2) . .
O1 Co2 N1 96.5(2) 11_657 .
N5 Co2 N1 167.6(2) 10_665 .
N5 Co2 N1 87.5(2) 2_666 .
O1 Co2 N1 96.5(2) . 11_657
O1 Co2 N1 78.62(19) 11_657 11_657
N5 Co2 N1 87.5(2) 10_665 11_657
N5 Co2 N1 167.6(2) 2_666 11_657
N1 Co2 N1 92.4(3) . 11_657
C7 N1 C3 117.7(6) . .
C7 N1 Co2 131.0(5) . .
C3 N1 Co2 111.1(4) . .
C8 N2 C8 117.2(7) . 4_556
C8 N2 Co1 120.3(4) . .
C8 N2 Co1 120.3(4) 4_556 .
C11 N3 C12 115.0(6) . .
C12 N4 C12 119.6(9) 4_556 .
C13 N5 C17 116.2(7) . .
C13 N5 Co2 117.5(5) . 6_656
C17 N5 Co2 124.7(5) . 6_656
C1 O1 Co2 118.7(5) . .
C2 O3 Co1 133.7(4) . .
C2 O4 Co1 132.2(4) . 3_765
Co1 O5 Co1 120.0 . 3_765
Co1 O5 Co1 120.000(1) . 2_676
Co1 O5 Co1 120.0 3_765 2_676
O2 C1 O1 126.8(8) . .
O2 C1 C3 118.1(7) . .
O1 C1 C3 115.0(6) . .
O4 C2 O3 129.0(6) . .
O4 C2 C6 116.4(7) . .
O3 C2 C6 114.7(7) . .
N1 C3 C4 123.9(6) . .
N1 C3 C1 116.2(6) . .
C4 C3 C1 120.0(7) . .
C3 C4 C5 117.4(8) . .
C3 C4 H4 121.3 . .
C5 C4 H4 121.3 . .
C6 C5 C4 118.5(7) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C7 C6 C5 118.2(6) . .
C7 C6 C2 122.2(7) . .
C5 C6 C2 119.6(7) . .
N1 C7 C6 124.2(7) . .
N1 C7 H7 117.9 . .
C6 C7 H7 117.9 . .
N2 C8 C9 124.1(6) . .
N2 C8 H8 118.0 . .
C9 C8 H8 118.0 . .
C8 C9 C10 117.5(7) . .
C8 C9 H9 121.2 . .
C10 C9 H9 121.2 . .
C9 C10 C9 119.3(10) 4_556 .
C9 C10 C11 120.4(5) 4_556 .
C9 C10 C11 120.4(5) . .
N3 C11 N3 126.6(8) 4_556 .
N3 C11 C10 116.7(4) 4_556 .
N3 C11 C10 116.7(4) . .
N4 C12 N3 121.9(7) . .
N4 C12 C15 118.5(7) . .
N3 C12 C15 119.5(6) . .
N5 C13 C14 123.8(8) . .
N5 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
C13 C14 C15 118.5(8) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C14 C15 C16 119.0(7) . .
C14 C15 C12 117.6(7) . .
C16 C15 C12 123.2(7) . .
C17 C16 C15 118.4(7) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
N5 C17 C16 123.6(7) . .
N5 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0231(12) .
Co1 O4 2.086(5) 5_675
Co1 O4 2.086(5) 2_676
Co1 O3 2.119(5) .
Co1 O3 2.119(5) 4_556
Co1 N2 2.133(7) .
Co2 O1 2.036(5) .
Co2 O1 2.036(5) 11_657
Co2 N5 2.152(6) 10_665
Co2 N5 2.152(6) 2_666
Co2 N1 2.180(6) .
Co2 N1 2.180(6) 11_657
N1 C7 1.309(9) .
N1 C3 1.353(9) .
N2 C8 1.334(7) .
N2 C8 1.334(7) 4_556
N3 C11 1.326(7) .
N3 C12 1.395(9) .
N4 C12 1.323(8) 4_556
N4 C12 1.323(8) .
N5 C13 1.340(10) .
N5 C17 1.354(9) .
N5 Co2 2.152(6) 6_656
O1 C1 1.299(10) .
O2 C1 1.243(10) .
O3 C2 1.259(9) .
O4 C2 1.225(9) .
O4 Co1 2.086(5) 3_765
O5 Co1 2.0231(12) 3_765
O5 Co1 2.0231(12) 2_676
C1 C3 1.523(10) .
C2 C6 1.540(8) .
C3 C4 1.354(12) .
C4 C5 1.427(11) .
C4 H4 0.9300 .
C5 C6 1.388(11) .
C5 H5 0.9300 .
C6 C7 1.374(10) .
C7 H7 0.9300 .
C8 C9 1.378(10) .
C8 H8 0.9300 .
C9 C10 1.395(9) .
C9 H9 0.9300 .
C10 C9 1.395(9) 4_556
C10 C11 1.503(13) .
C11 N3 1.326(7) 4_556
C12 C15 1.448(9) .
C13 C14 1.378(11) .
C13 H13 0.9300 .
C14 C15 1.379(11) .
C14 H14 0.9300 .
C15 C16 1.383(10) .
C16 C17 1.376(10) .
C16 H16 0.9300 .
C17 H17 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Co2 N1 C7 178.2(7) . .
O1 Co2 N1 C7 -6.8(7) 11_657 .
N5 Co2 N1 C7 -174.6(10) 10_665 .
N5 Co2 N1 C7 81.9(7) 2_666 .
N1 Co2 N1 C7 -85.6(7) 11_657 .
O1 Co2 N1 C3 2.4(5) . .
O1 Co2 N1 C3 177.4(5) 11_657 .
N5 Co2 N1 C3 9.6(14) 10_665 .
N5 Co2 N1 C3 -93.8(5) 2_666 .
N1 Co2 N1 C3 98.6(5) 11_657 .
O5 Co1 N2 C8 -81.3(7) . .
O4 Co1 N2 C8 145.5(7) 5_675 .
O4 Co1 N2 C8 51.9(7) 2_676 .
O3 Co1 N2 C8 -127.2(7) . .
O3 Co1 N2 C8 -35.4(7) 4_556 .
O5 Co1 N2 C8 81.3(7) . 4_556
O4 Co1 N2 C8 -51.9(7) 5_675 4_556
O4 Co1 N2 C8 -145.5(7) 2_676 4_556
O3 Co1 N2 C8 35.4(7) . 4_556
O3 Co1 N2 C8 127.2(7) 4_556 4_556
O1 Co2 O1 C1 -44.5(7) 11_657 .
N5 Co2 O1 C1 -177.0(7) 10_665 .
N5 Co2 O1 C1 87.7(7) 2_666 .
N1 Co2 O1 C1 1.4(7) . .
N1 Co2 O1 C1 -89.7(7) 11_657 .
O5 Co1 O3 C2 -19.5(7) . .
O4 Co1 O3 C2 -113.4(7) 5_675 .
O4 Co1 O3 C2 148(2) 2_676 .
O3 Co1 O3 C2 72.4(7) 4_556 .
N2 Co1 O3 C2 157.5(7) . .
O4 Co1 O5 Co1 133.03(15) 5_675 3_765
O4 Co1 O5 Co1 -133.03(15) 2_676 3_765
O3 Co1 O5 Co1 45.68(16) . 3_765
O3 Co1 O5 Co1 -45.68(16) 4_556 3_765
N2 Co1 O5 Co1 0.0 . 3_765
O4 Co1 O5 Co1 -46.97(15) 5_675 2_676
O4 Co1 O5 Co1 46.97(15) 2_676 2_676
O3 Co1 O5 Co1 -134.32(16) . 2_676
O3 Co1 O5 Co1 134.32(16) 4_556 2_676
N2 Co1 O5 Co1 180.0 . 2_676
Co2 O1 C1 O2 177.1(10) . .
Co2 O1 C1 C3 -4.7(11) . .
Co1 O4 C2 O3 4.4(11) 3_765 .
Co1 O4 C2 C6 -174.9(4) 3_765 .
Co1 O3 C2 O4 -5.2(12) . .
Co1 O3 C2 C6 174.1(5) . .
C7 N1 C3 C4 -1.6(13) . .
Co2 N1 C3 C4 174.8(9) . .
C7 N1 C3 C1 178.2(7) . .
Co2 N1 C3 C1 -5.4(9) . .
O2 C1 C3 N1 -174.8(10) . .
O1 C1 C3 N1 6.9(12) . .
O2 C1 C3 C4 5.0(16) . .
O1 C1 C3 C4 -173.3(10) . .
N1 C3 C4 C5 4.9(16) . .
C1 C3 C4 C5 -174.9(9) . .
C3 C4 C5 C6 -4.1(16) . .
C4 C5 C6 C7 0.5(13) . .
C4 C5 C6 C2 178.8(9) . .
O4 C2 C6 C7 178.3(7) . .
O3 C2 C6 C7 -1.1(10) . .
O4 C2 C6 C5 0.1(10) . .
O3 C2 C6 C5 -179.3(8) . .
C3 N1 C7 C6 -2.5(11) . .
Co2 N1 C7 C6 -178.1(6) . .
C5 C6 C7 N1 3.0(11) . .
C2 C6 C7 N1 -175.3(7) . .
C8 N2 C8 C9 -3.4(15) 4_556 .
Co1 N2 C8 C9 159.7(6) . .
N2 C8 C9 C10 -1.2(13) . .
C8 C9 C10 C9 5.9(16) . 4_556
C8 C9 C10 C11 -173.5(9) . .
C12 N3 C11 N3 -2.5(17) . 4_556
C12 N3 C11 C10 174.5(8) . .
C9 C10 C11 N3 -1.0(15) 4_556 4_556
C9 C10 C11 N3 178.4(10) . 4_556
C9 C10 C11 N3 -178.4(10) 4_556 .
C9 C10 C11 N3 1.0(15) . .
C12 N4 C12 N3 2.9(18) 4_556 .
C12 N4 C12 C15 -173.7(7) 4_556 .
C11 N3 C12 N4 -0.3(14) . .
C11 N3 C12 C15 176.2(8) . .
C17 N5 C13 C14 5.2(14) . .
Co2 N5 C13 C14 -161.3(8) 6_656 .
N5 C13 C14 C15 -3.7(16) . .
C13 C14 C15 C16 -2.2(14) . .
C13 C14 C15 C12 172.8(9) . .
N4 C12 C15 C14 -14.0(13) . .
N3 C12 C15 C14 169.3(8) . .
N4 C12 C15 C16 160.8(10) . .
N3 C12 C15 C16 -15.9(13) . .
C14 C15 C16 C17 6.1(14) . .
C12 C15 C16 C17 -168.5(8) . .
C13 N5 C17 C16 -0.8(14) . .
Co2 N5 C17 C16 164.5(7) 6_656 .
C15 C16 C17 N5 -4.7(15) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 173.8 6.9
2 0.000 0.000 0.500 173.7 8.1
3 0.333 0.667 0.243 3066.0 40.1
4 0.667 0.333 0.500 73.1 -3.9
5 0.667 0.333 1.000 73.1 -2.9
6 0.666 0.333 0.250 15.4 -1.6
7 0.666 0.333 0.750 15.4 -0.4
