#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:55:27 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239502.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_7239502
loop_
_publ_author_name
'Efthymiou, Constantinos G.'
'Kyprianidou, Eleni J.'
'Milios, Constantinos J.'
'Manos, Manolis J.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 Flexible lanthanide MOFs as highly selective and reusable liquid MeOH
 sorbents
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5061
_journal_paper_doi               10.1039/c3ta00115f
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C82 H68 Ho4 N10 O31, 4 (O0.25)'
_chemical_formula_sum            'C82 H68 Ho4 N10 O32'
_chemical_formula_weight         2365.18
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.650(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.6752(16)
_cell_length_b                   14.3540(7)
_cell_length_c                   13.3467(10)
_cell_measurement_reflns_used    6104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0735
_cell_measurement_theta_min      3.0285
_cell_volume                     5415.8(6)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.844
_refine_diff_density_min         -3.485
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0864
_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)+(0.0703P)²+571.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                4093
_reflns_number_total             4749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta00115f.txt
_cod_data_source_block           UCY-12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      'C 2/c'
_cod_database_code               7239502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ho1 Ho 0.31659(2) 0.21251(4) 1.03973(5) 0.0298(3) Uani 1 1 d .
O1 O 0.3892(4) 0.1833(9) 0.9816(12) 0.061(4) Uani 1 1 d .
O2 O 0.3772(4) 0.3308(9) 1.0060(11) 0.057(3) Uani 1 1 d .
O3 O 0.2937(4) 0.0743(7) 0.9456(9) 0.043(3) Uani 1 1 d .
O4 O 0.2700(4) 0.3427(7) 1.0447(8) 0.039(2) Uani 1 1 d .
O5 O 0.2993(3) 0.2623(7) 0.8721(9) 0.040(3) Uani 1 1 d .
O6 O 0.2288(4) 0.3361(8) 0.8391(9) 0.046(3) Uani 1 1 d .
O7 O 0.3589(8) 0.2729(16) 1.1880(17) 0.060(7) Uani 0.75 1 d PDU
O7A O 0.3460(15) 0.288(3) 1.200(3) 0.014(8) Uani 0.25 1 d PU
O8 O 0.3575(5) 0.0891(11) 1.1373(11) 0.043(3) Uani 0.75 1 d PDU
O8A O 0.350(2) 0.025(5) 1.142(5) 0.078(17) Uani 0.25 1 d PU
N1 N 0.4023(4) 0.4211(11) 0.6498(12) 0.049(4) Uani 1 1 d .
N2 N 0.3771(13) 0.370(3) 1.330(3) 0.119(11) Uani 0.75 1 d PDU
N3 N 0.3821(11) 0.013(2) 1.304(2) 0.095(9) Uani 0.75 1 d PDU
C1 C 0.4025(6) 0.2636(14) 0.9800(13) 0.047(4) Uani 1 1 d .
C2 C 0.4472(6) 0.2873(12) 0.9430(15) 0.048(4) Uani 1 1 d .
C3 C 0.4611(7) 0.3762(15) 0.9341(17) 0.063(6) Uani 1 1 d .
H3 H 0.4421 0.4247 0.9500 0.076 Uiso 1 1 calc R
C4 C 0.5051(6) 0.3967(14) 0.9000(16) 0.057(5) Uani 1 1 d .
H4 H 0.5148 0.4580 0.8938 0.069 Uiso 1 1 calc R
C5 C 0.4675(7) 0.3232(16) 0.6231(18) 0.068(6) Uani 1 1 d .
C6 C 0.5195(10) 0.236(2) 0.888(4) 0.16(2) Uani 1 1 d .
H6 H 0.5404 0.1875 0.8808 0.194 Uiso 1 1 calc R
C7 C 0.4745(8) 0.2151(17) 0.910(3) 0.107(12) Uani 1 1 d .
H7 H 0.4628 0.1546 0.9033 0.128 Uiso 1 1 calc R
C8 C 0.4194(6) 0.3415(15) 0.6489(15) 0.058(5) Uani 1 1 d .
C9 C 0.2490(5) 0.0855(11) 0.9264(11) 0.035(3) Uani 1 1 d .
C10 C 0.2198(5) 0.0107(10) 0.8701(12) 0.035(3) Uani 1 1 d .
C11 C 0.2614(5) 0.4509(10) 0.6956(12) 0.035(3) Uani 1 1 d .
H11 H 0.2299 0.4564 0.7033 0.041 Uiso 1 1 calc R
C12 C 0.2901(5) 0.3831(10) 0.7498(11) 0.034(3) Uani 1 1 d .
C13 C 0.3370(5) 0.3732(11) 0.7362(12) 0.040(4) Uani 1 1 d .
H13 H 0.3561 0.3285 0.7730 0.048 Uiso 1 1 calc R
C14 C 0.3551(5) 0.4296(11) 0.6681(12) 0.040(4) Uani 1 1 d .
C15 C 0.3279(5) 0.5015(10) 0.6186(12) 0.038(4) Uani 1 1 d .
H15 H 0.3412 0.5433 0.5782 0.046 Uiso 1 1 calc R
C16 C 0.2712(5) 0.3222(12) 0.8273(13) 0.041(4) Uani 1 1 d .
C17 C 0.3442(16) 0.317(3) 1.253(3) 0.124(16) Uani 0.75 1 d PDU
C18 C 0.3548(16) 0.418(3) 1.393(3) 0.118(14) Uani 0.75 1 d PDU
H18A H 0.3237 0.3930 1.3911 0.177 Uiso 0.75 1 calc PR
H18B H 0.3524 0.4823 1.3715 0.177 Uiso 0.75 1 calc PR
H18C H 0.3723 0.4144 1.4605 0.177 Uiso 0.75 1 calc PR
C19 C 0.4222(14) 0.378(3) 1.305(3) 0.123(15) Uani 0.75 1 d PDU
H19A H 0.4267 0.3311 1.2571 0.184 Uiso 0.75 1 calc PR
H19B H 0.4453 0.3710 1.3657 0.184 Uiso 0.75 1 calc PR
H19C H 0.4256 0.4387 1.2765 0.184 Uiso 0.75 1 calc PR
C20 C 0.3658(13) 0.087(3) 1.233(2) 0.094(11) Uani 0.75 1 d PDU
C21 C 0.372(2) -0.070(4) 1.236(4) 0.18(2) Uani 0.75 1 d PDU
H21A H 0.3816 -0.1258 1.2744 0.265 Uiso 0.75 1 calc PR
H21B H 0.3901 -0.0654 1.1813 0.265 Uiso 0.75 1 calc PR
H21C H 0.3392 -0.0731 1.2089 0.265 Uiso 0.75 1 calc PR
C22 C 0.402(2) 0.026(4) 1.411(4) 0.18(2) Uani 0.75 1 d PDU
H22A H 0.4100 -0.0331 1.4418 0.263 Uiso 0.75 1 calc PR
H22B H 0.3798 0.0576 1.4445 0.263 Uiso 0.75 1 calc PR
H22C H 0.4305 0.0634 1.4155 0.263 Uiso 0.75 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O4 Ho1 O7 84.0(6) . .
O4 Ho1 O5 75.4(4) . .
O7 Ho1 O5 135.0(6) . .
O4 Ho1 O6 80.2(4) . 7_557
O7 Ho1 O6 78.1(7) . 7_557
O5 Ho1 O6 134.7(4) . 7_557
O4 Ho1 O1 134.1(4) . .
O7 Ho1 O1 89.0(7) . .
O5 Ho1 O1 78.3(4) . .
O6 Ho1 O1 142.1(4) 7_557 .
O4 Ho1 O3 125.6(4) . .
O7 Ho1 O3 145.4(6) . .
O5 Ho1 O3 75.7(4) . .
O6 Ho1 O3 88.9(4) 7_557 .
O1 Ho1 O3 81.9(4) . .
O4 Ho1 O8 145.1(4) . .
O7 Ho1 O8 70.8(7) . .
O5 Ho1 O8 139.5(4) . .
O6 Ho1 O8 71.4(4) 7_557 .
O1 Ho1 O8 70.8(5) . .
O3 Ho1 O8 74.7(5) . .
O4 Ho1 O7A 74.2(10) . .
O7 Ho1 O7A 11.4(10) . .
O5 Ho1 O7A 134.3(10) . .
O6 Ho1 O7A 71.1(10) 7_557 .
O1 Ho1 O7A 100.0(11) . .
O3 Ho1 O7A 149.9(10) . .
O8 Ho1 O7A 77.6(10) . .
O4 Ho1 O2 83.0(4) . .
O7 Ho1 O2 67.8(6) . .
O5 Ho1 O2 70.3(4) . .
O6 Ho1 O2 143.3(4) 7_557 .
O1 Ho1 O2 52.7(4) . .
O3 Ho1 O2 127.1(4) . .
O8 Ho1 O2 107.9(5) . .
O7A Ho1 O2 72.9(10) . .
O4 Ho1 O4 75.6(4) . 7_557
O7 Ho1 O4 142.3(6) . 7_557
O5 Ho1 O4 69.6(4) . 7_557
O6 Ho1 O4 67.6(4) 7_557 7_557
O1 Ho1 O4 127.8(4) . 7_557
O3 Ho1 O4 51.4(3) . 7_557
O8 Ho1 O4 110.3(5) . 7_557
O7A Ho1 O4 131.9(11) . 7_557
O2 Ho1 O4 138.1(4) . 7_557
O4 Ho1 C1 109.6(5) . .
O7 Ho1 C1 77.6(7) . .
O5 Ho1 C1 72.6(4) . .
O6 Ho1 C1 152.5(5) 7_557 .
O1 Ho1 C1 25.4(5) . .
O3 Ho1 C1 104.2(5) . .
O8 Ho1 C1 88.6(5) . .
O7A Ho1 C1 86.6(11) . .
O2 Ho1 C1 27.3(5) . .
O4 Ho1 C1 139.0(4) 7_557 .
O4 Ho1 C9 100.7(4) . .
O7 Ho1 C9 153.3(6) . .
O5 Ho1 C9 71.0(4) . .
O6 Ho1 C9 76.9(4) 7_557 .
O1 Ho1 C9 105.3(4) . .
O3 Ho1 C9 25.7(4) . .
O8 Ho1 C9 92.4(5) . .
O7A Ho1 C9 148.0(10) . .
O2 Ho1 C9 138.7(4) . .
O4 Ho1 C9 25.7(3) 7_557 .
C1 Ho1 C9 123.9(5) . .
C1 O1 Ho1 97.7(11) . .
C1 O2 Ho1 88.9(10) . .
C9 O3 Ho1 100.4(9) . .
C9 O4 Ho1 163.2(11) 7_557 .
C9 O4 Ho1 87.2(9) 7_557 7_557
Ho1 O4 Ho1 104.4(4) . 7_557
C16 O5 Ho1 133.1(10) . .
C16 O6 Ho1 133.8(10) . 7_557
C17 O7 Ho1 128(3) . .
C17 O7A Ho1 156(5) . .
O8A O8 C20 85(5) . .
O8A O8 Ho1 131(4) . .
C20 O8 Ho1 124.3(19) . .
O8 O8A C20 56(4) . .
O8 O8A C21 133(6) . .
C20 O8A C21 82(4) . .
C8 N1 C14 117.9(15) . .
C18 N2 C19 132(4) . .
C18 N2 C17 113(4) . .
C19 N2 C17 113(4) . .
C20 N3 C22 125(4) . .
C20 N3 C21 101(3) . .
C22 N3 C21 134(4) . .
O1 C1 O2 120.7(15) . .
O1 C1 C2 120.9(17) . .
O2 C1 C2 118.3(16) . .
O1 C1 Ho1 56.9(8) . .
O2 C1 Ho1 63.8(8) . .
C2 C1 Ho1 176.7(13) . .
C3 C2 C7 118.6(16) . .
C3 C2 C1 121.9(16) . .
C7 C2 C1 119.3(16) . .
C2 C3 C4 120.5(17) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.5(18) 2_656 .
C5 C4 H4 120.8 2_656 .
C3 C4 H4 120.8 . .
C6 C5 C4 121.1(19) 2_656 2_656
C6 C5 C8 119(2) 2_656 .
C4 C5 C8 119.9(19) 2_656 .
C5 C6 C7 121(2) 2_656 .
C5 C6 H6 119.7 2_656 .
C7 C6 H6 119.7 . .
C6 C7 C2 119(2) . .
C6 C7 H7 120.4 . .
C2 C7 H7 120.4 . .
N1 C8 C5 122.8(18) . .
O4 C9 O3 121.0(14) 7_557 .
O4 C9 C10 120.7(13) 7_557 .
O3 C9 C10 118.3(13) . .
O4 C9 Ho1 67.1(8) 7_557 .
O3 C9 Ho1 54.0(7) . .
C10 C9 Ho1 172.0(10) . .
C11 C10 C15 119.5(14) 4_546 4_546
C11 C10 C9 121.2(12) 4_546 .
C15 C10 C9 119.3(13) 4_546 .
C12 C11 C10 119.9(13) . 4_556
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 4_556 .
C11 C12 C13 120.0(13) . .
C11 C12 C16 120.5(12) . .
C13 C12 C16 119.4(13) . .
C14 C13 C12 120.2(14) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 120.3(13) . .
C13 C14 N1 122.5(14) . .
C15 C14 N1 117.1(14) . .
C14 C15 C10 119.7(13) . 4_556
C14 C15 H15 120.2 . .
C10 C15 H15 120.2 4_556 .
O5 C16 O6 127.0(14) . .
O5 C16 C12 116.2(13) . .
O6 C16 C12 116.8(13) . .
O7A C17 O7 17(3) . .
O7A C17 N2 137(6) . .
O7 C17 N2 121(4) . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O8 C20 N3 132(3) . .
O8 C20 O8A 39(3) . .
N3 C20 O8A 97(4) . .
N3 C21 O8A 80(3) . .
N3 C21 H21A 109.5 . .
O8A C21 H21A 170.3 . .
N3 C21 H21B 109.5 . .
O8A C21 H21B 67.3 . .
H21A C21 H21B 109.5 . .
N3 C21 H21C 109.5 . .
O8A C21 H21C 64.7 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O4 2.304(10) .
Ho1 O7 2.31(2) .
Ho1 O5 2.322(11) .
Ho1 O6 2.345(10) 7_557
Ho1 O1 2.377(11) .
Ho1 O3 2.380(11) .
Ho1 O8 2.387(15) .
Ho1 O7A 2.42(4) .
Ho1 O2 2.523(11) .
Ho1 O4 2.670(10) 7_557
Ho1 C1 2.812(16) .
Ho1 C9 2.895(15) .
O1 C1 1.22(2) .
O2 C1 1.29(2) .
O3 C9 1.275(17) .
O4 C9 1.257(17) 7_557
O4 Ho1 2.670(10) 7_557
O5 C16 1.259(18) .
O6 C16 1.268(18) .
O6 Ho1 2.345(10) 7_557
O7 C17 1.20(4) .
O7A C17 0.83(5) .
O8 O8A 0.95(7) .
O8 C20 1.26(3) .
O8A C20 1.51(7) .
O8A C21 1.90(9) .
N1 C8 1.24(2) .
N1 C14 1.422(18) .
N2 C18 1.33(4) .
N2 C19 1.39(4) .
N2 C17 1.49(4) .
N3 C20 1.44(3) .
N3 C22 1.46(4) .
N3 C21 1.50(4) .
C1 C2 1.49(2) .
C2 C3 1.35(3) .
C2 C7 1.41(3) .
C3 C4 1.44(2) .
C3 H3 0.9300 .
C4 C5 1.38(3) 2_656
C4 H4 0.9300 .
C5 C6 1.33(4) 2_656
C5 C4 1.38(3) 2_656
C5 C8 1.50(2) .
C6 C5 1.33(4) 2_656
C6 C7 1.40(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 O4 1.257(17) 7_557
C9 C10 1.49(2) .
C10 C11 1.40(2) 4_546
C10 C15 1.409(19) 4_546
C11 C12 1.39(2) .
C11 C10 1.40(2) 4_556
C11 H11 0.9300 .
C12 C13 1.39(2) .
C12 C16 1.52(2) .
C13 C14 1.38(2) .
C13 H13 0.9300 .
C14 C15 1.39(2) .
C15 C10 1.409(19) 4_556
C15 H15 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
_platon_squeeze_void_content
1 0.000 0.500 -0.002 311 85 ' '
2 0.250 0.250 0.000 156 53 ' '
3 0.500 0.000 -0.002 311 85 ' '
4 0.750 0.750 0.000 155 53 ' '
5 0.250 0.750 0.500 155 53 ' '
6 0.750 0.250 0.500 155 53 ' '
