#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:27:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235371.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_7235371
loop_
_publ_author_name
'Kyprianidou, Eleni J.'
'Lazarides, Theodore'
'Kaziannis, Spyridon'
'Kosmidis, Constantine'
'Itskos, Grigorios'
'Manos, Manolis J.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 Single crystal coordinating solvent exchange as a general method for the
 enhancement of the photoluminescence properties of lanthanide MOFs
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5258
_journal_paper_doi               10.1039/c3ta14489e
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C20 H14 Eu N3 O7, C4 H5 N2'
_chemical_formula_sum            'C24 H19 Eu N5 O7'
_chemical_formula_weight         641.41
_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                 95.247(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.7050(17)
_cell_length_b                   12.9699(6)
_cell_length_c                   13.8285(6)
_cell_measurement_reflns_used    7041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9584
_cell_measurement_theta_min      2.8861
_cell_volume                     5305.4(5)
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87914
_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    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+27.3045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                4146
_reflns_number_total             4679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta14489e2.cif
_cod_data_source_block           UCY-8-4(5)mIm
_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               7235371
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
Eu1 Eu 0.314377(6) 0.800062(15) 1.036555(14) 0.00990(9) Uani 1 1 d .
C1 C 0.39736(14) 0.7552(4) 0.9609(3) 0.0162(9) Uani 1 1 d .
C2 C 0.44350(15) 0.7343(4) 0.9316(3) 0.0204(10) Uani 1 1 d .
C3 C 0.45815(17) 0.6339(4) 0.9203(4) 0.0335(13) Uani 1 1 d .
H3 H 0.4385 0.5794 0.9289 0.040 Uiso 1 1 calc R
C4 C 0.50154(17) 0.6135(4) 0.8964(4) 0.0364(13) Uani 1 1 d .
H4 H 0.5110 0.5457 0.8893 0.044 Uiso 1 1 calc R
C5 C 0.47332(16) 0.8148(4) 0.9190(4) 0.0260(11) Uani 1 1 d .
H5 H 0.4641 0.8825 0.9272 0.031 Uiso 1 1 calc R
C6 C 0.46898(17) 0.6945(4) 0.6170(4) 0.0279(12) Uani 1 1 d .
C7 C 0.48340(16) 0.7950(4) 0.6056(4) 0.0282(12) Uani 1 1 d .
H7 H 0.4639 0.8495 0.6146 0.034 Uiso 1 1 calc R
C8 C 0.42188(16) 0.6763(4) 0.6376(4) 0.0276(11) Uani 1 1 d D
C9 C 0.24425(14) 0.9378(3) 0.9450(3) 0.0126(9) Uani 1 1 d .
C10 C 0.28525(14) 0.5103(3) 0.6152(3) 0.0127(8) Uani 1 1 d .
C11 C 0.26577(14) 0.5766(3) 0.6790(3) 0.0132(9) Uani 1 1 d .
H11 H 0.2346 0.5779 0.6812 0.016 Uiso 1 1 calc R
C12 C 0.29325(14) 0.6407(3) 0.7394(3) 0.0125(9) Uani 1 1 d .
C13 C 0.33916(14) 0.6447(3) 0.7303(3) 0.0170(9) Uani 1 1 d .
H13 H 0.3574 0.6891 0.7695 0.020 Uiso 1 1 calc R
C14 C 0.35826(14) 0.5825(3) 0.6627(3) 0.0173(9) Uani 1 1 d .
C15 C 0.33155(14) 0.5121(3) 0.6080(3) 0.0161(9) Uani 1 1 d .
H15 H 0.3446 0.4664 0.5669 0.019 Uiso 1 1 calc R
C16 C 0.27269(14) 0.7019(3) 0.8175(3) 0.0124(9) Uani 1 1 d .
C17 C 0.32000(16) 1.0159(4) 1.1855(3) 0.0218(10) Uani 1 1 d .
H17 H 0.2887 1.0138 1.1731 0.026 Uiso 1 1 calc R
C18 C 0.38680(16) 1.0602(4) 1.2478(3) 0.0250(11) Uani 1 1 d .
H18 H 0.4103 1.0934 1.2844 0.030 Uiso 1 1 calc R
C19 C 0.39070(15) 0.9825(4) 1.1834(3) 0.0227(10) Uani 1 1 d .
C20 C 0.43299(17) 0.9318(5) 1.1566(4) 0.0377(14) Uani 1 1 d .
H20A H 0.4254 0.8794 1.1088 0.057 Uiso 1 1 calc R
H20B H 0.4486 0.9011 1.2133 0.057 Uiso 1 1 calc R
H20C H 0.4521 0.9824 1.1305 0.057 Uiso 1 1 calc R
C21 C 0.3618(3) 0.1439(6) 0.9099(5) 0.0614(17) Uani 1 1 d U
H21 H 0.3820 0.0928 0.8947 0.074 Uiso 1 1 calc R
C22 C 0.3159(3) 0.2338(7) 0.9879(6) 0.0652(17) Uani 1 1 d U
H22 H 0.2978 0.2550 1.0356 0.078 Uiso 1 1 calc R
C23 C 0.3241(3) 0.2843(6) 0.9089(6) 0.0676(19) Uani 1 1 d U
C24 C 0.3078(4) 0.3873(8) 0.8720(7) 0.102(3) Uani 1 1 d U
H24A H 0.3205 0.4023 0.8122 0.154 Uiso 1 1 calc R
H24B H 0.3169 0.4393 0.9191 0.154 Uiso 1 1 calc R
H24C H 0.2754 0.3865 0.8610 0.154 Uiso 1 1 calc R
N1 N 0.40512(12) 0.5877(3) 0.6464(3) 0.0231(9) Uani 1 1 d .
N2 N 0.34772(12) 0.9550(3) 1.1423(3) 0.0172(8) Uani 1 1 d .
N3 N 0.34153(13) 1.0805(3) 1.2485(3) 0.0222(9) Uani 1 1 d D
N4 N 0.3515(2) 0.2288(5) 0.8568(5) 0.0715(17) Uani 1 1 d U
N5 N 0.3394(2) 0.1446(4) 0.9852(5) 0.0609(15) Uani 1 1 d U
O1 O 0.38365(10) 0.8477(2) 0.9634(2) 0.0169(6) Uani 1 1 d .
O2 O 0.37298(10) 0.6810(2) 0.9835(2) 0.0188(7) Uani 1 1 d .
O3 O 0.27225(9) 0.6454(2) 1.0254(2) 0.0141(6) Uani 1 1 d .
O4 O 0.28493(9) 0.9598(2) 0.9648(2) 0.0154(6) Uani 1 1 d .
O5 O 0.23316(10) 0.6816(2) 0.8333(2) 0.0154(6) Uani 1 1 d .
O6 O 0.29786(9) 0.7696(2) 0.8624(2) 0.0133(6) Uani 1 1 d .
O7 O 0.35767(11) 0.7274(3) 1.1729(2) 0.0257(8) Uani 1 1 d .
H16 H 0.4033(15) 0.739(3) 0.645(4) 0.031 Uiso 1 1 d D
H24 H 0.3268(15) 1.129(3) 1.290(3) 0.031 Uiso 1 1 d D
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'
Eu Eu -0.1578 3.6682 '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
O3 Eu1 O7 87.72(11) . .
O3 Eu1 O5 77.78(10) . 7_567
O7 Eu1 O5 75.94(11) . 7_567
O3 Eu1 O4 121.99(9) . .
O7 Eu1 O4 144.24(11) . .
O5 Eu1 O4 90.42(10) 7_567 .
O3 Eu1 O6 75.00(10) . .
O7 Eu1 O6 139.66(10) . .
O5 Eu1 O6 132.53(10) 7_567 .
O4 Eu1 O6 72.71(10) . .
O3 Eu1 O1 130.26(10) . .
O7 Eu1 O1 90.76(11) . .
O5 Eu1 O1 149.07(10) 7_567 .
O4 Eu1 O1 84.32(10) . .
O6 Eu1 O1 74.64(9) . .
O3 Eu1 O2 80.45(10) . .
O7 Eu1 O2 69.25(11) . .
O5 Eu1 O2 139.35(10) 7_567 .
O4 Eu1 O2 130.20(10) . .
O6 Eu1 O2 72.05(10) . .
O1 Eu1 O2 53.05(10) . .
O3 Eu1 N2 148.99(10) . .
O7 Eu1 N2 73.28(11) . .
O5 Eu1 N2 74.00(10) 7_567 .
O4 Eu1 N2 71.19(11) . .
O6 Eu1 N2 134.72(11) . .
O1 Eu1 N2 75.46(10) . .
O2 Eu1 N2 113.65(11) . .
O3 Eu1 O3 73.80(10) . 7_567
O7 Eu1 O3 141.03(10) . 7_567
O5 Eu1 O3 66.86(9) 7_567 7_567
O4 Eu1 O3 49.91(9) . 7_567
O6 Eu1 O3 68.56(9) . 7_567
O1 Eu1 O3 127.41(9) . 7_567
O2 Eu1 O3 137.15(9) . 7_567
N2 Eu1 O3 105.85(10) . 7_567
O3 Eu1 C1 106.01(12) . .
O7 Eu1 C1 77.59(12) . .
O5 Eu1 C1 153.08(11) 7_567 .
O4 Eu1 C1 108.59(11) . .
O6 Eu1 C1 72.86(11) . .
O1 Eu1 C1 26.63(12) . .
O2 Eu1 C1 26.49(12) . .
N2 Eu1 C1 93.81(12) . .
O3 Eu1 C1 140.04(10) 7_567 .
O3 Eu1 C9 97.92(11) . .
O7 Eu1 C9 153.18(11) . .
O5 Eu1 C9 79.66(10) 7_567 .
O4 Eu1 C9 24.55(10) . .
O6 Eu1 C9 66.66(10) . .
O1 Eu1 C9 104.91(11) . .
O2 Eu1 C9 137.49(10) . .
N2 Eu1 C9 89.49(11) . .
O3 Eu1 C9 25.50(10) 7_567 .
C1 Eu1 C9 124.98(12) . .
O3 Eu1 Eu1 40.01(7) . 7_567
O7 Eu1 Eu1 119.83(8) . 7_567
O5 Eu1 Eu1 67.31(7) 7_567 7_567
O4 Eu1 Eu1 82.86(7) . 7_567
O6 Eu1 Eu1 66.75(7) . 7_567
O1 Eu1 Eu1 141.35(7) . 7_567
O2 Eu1 Eu1 113.25(7) . 7_567
N2 Eu1 Eu1 132.79(8) . 7_567
O3 Eu1 Eu1 33.79(6) 7_567 7_567
C1 Eu1 Eu1 132.29(9) . 7_567
C9 Eu1 Eu1 58.37(8) . 7_567
O2 C1 O1 121.5(4) . .
O2 C1 C2 119.5(4) . .
O1 C1 C2 119.0(4) . .
O2 C1 Eu1 61.7(2) . .
O1 C1 Eu1 60.1(2) . .
C2 C1 Eu1 173.8(3) . .
C3 C2 C5 118.8(4) . .
C3 C2 C1 120.5(4) . .
C5 C2 C1 120.7(4) . .
C4 C3 C2 121.0(5) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C6 119.9(5) . 2_656
C3 C4 H4 120.1 . .
C6 C4 H4 120.1 2_656 .
C7 C5 C2 120.6(5) 2_656 .
C7 C5 H5 119.7 2_656 .
C2 C5 H5 119.7 . .
C7 C6 C4 119.4(5) . 2_656
C7 C6 C8 118.8(5) . .
C4 C6 C8 121.7(5) 2_656 .
C5 C7 C6 120.4(5) 2_656 .
C5 C7 H7 119.8 2_656 .
C6 C7 H7 119.8 . .
N1 C8 C6 123.7(5) . .
N1 C8 H16 121(3) . .
C6 C8 H16 116(3) . .
O4 C9 O3 121.2(4) . 7_567
O4 C9 C10 119.2(4) . 4_556
O3 C9 C10 119.6(4) 7_567 4_556
O4 C9 Eu1 53.9(2) . .
O3 C9 Eu1 67.9(2) 7_567 .
C10 C9 Eu1 169.4(3) 4_556 .
C15 C10 C11 120.4(4) . .
C15 C10 C9 120.5(4) . 4_546
C11 C10 C9 119.1(4) . 4_546
C12 C11 C10 119.6(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 119.9(4) . .
C13 C12 C16 120.7(4) . .
C11 C12 C16 119.3(4) . .
C12 C13 C14 120.3(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.9(4) . .
C15 C14 N1 117.4(4) . .
C13 C14 N1 122.7(4) . .
C10 C15 C14 119.6(4) . .
C10 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
O5 C16 O6 125.5(4) . .
O5 C16 C12 117.7(4) . .
O6 C16 C12 116.8(4) . .
N2 C17 N3 113.0(4) . .
N2 C17 H17 123.5 . .
N3 C17 H17 123.5 . .
C19 C18 N3 106.8(4) . .
C19 C18 H18 126.6 . .
N3 C18 H18 126.6 . .
C18 C19 N2 109.1(4) . .
C18 C19 C20 127.8(4) . .
N2 C19 C20 123.1(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 N4 109.1(7) . .
N5 C21 H21 125.4 . .
N4 C21 H21 125.4 . .
C23 C22 N5 105.5(7) . .
C23 C22 H22 127.2 . .
N5 C22 H22 127.2 . .
C22 C23 N4 110.2(7) . .
C22 C23 C24 130.5(8) . .
N4 C23 C24 119.3(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C8 N1 C14 117.1(4) . .
C17 N2 C19 104.4(4) . .
C17 N2 Eu1 119.3(3) . .
C19 N2 Eu1 135.0(3) . .
C17 N3 C18 106.7(4) . .
C17 N3 H24 125(3) . .
C18 N3 H24 128(3) . .
C21 N4 C23 105.4(7) . .
C21 N5 C22 109.6(7) . .
C1 O1 Eu1 93.3(2) . .
C1 O2 Eu1 91.8(3) . .
C9 O3 Eu1 156.9(3) 7_567 .
C9 O3 Eu1 86.6(2) 7_567 7_567
Eu1 O3 Eu1 106.20(10) . 7_567
C9 O4 Eu1 101.6(2) . .
C16 O5 Eu1 137.9(3) . 7_567
C16 O6 Eu1 130.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O3 2.362(3) .
Eu1 O7 2.378(3) .
Eu1 O5 2.398(3) 7_567
Eu1 O4 2.425(3) .
Eu1 O6 2.446(3) .
Eu1 O1 2.453(3) .
Eu1 O2 2.488(3) .
Eu1 N2 2.626(4) .
Eu1 O3 2.730(3) 7_567
Eu1 C1 2.825(4) .
Eu1 C9 2.942(4) .
C1 O2 1.261(5) .
C1 O1 1.268(6) .
C1 C2 1.489(6) .
C2 C3 1.387(7) .
C2 C5 1.390(7) .
C3 C4 1.385(7) .
C3 H3 0.9300 .
C4 C6 1.391(7) 2_656
C4 H4 0.9300 .
C5 C7 1.384(7) 2_656
C5 H5 0.9300 .
C6 C7 1.385(7) .
C6 C4 1.391(7) 2_656
C6 C8 1.473(7) .
C7 C5 1.384(7) 2_656
C7 H7 0.9300 .
C8 N1 1.262(6) .
C8 H16 0.99(2) .
C9 O4 1.248(5) .
C9 O3 1.269(5) 7_567
C9 C10 1.487(6) 4_556
C10 C15 1.388(6) .
C10 C11 1.396(6) .
C10 C9 1.487(6) 4_546
C11 C12 1.389(6) .
C11 H11 0.9300 .
C12 C13 1.382(6) .
C12 C16 1.514(6) .
C13 C14 1.394(6) .
C13 H13 0.9300 .
C14 C15 1.388(6) .
C14 N1 1.432(5) .
C15 H15 0.9300 .
C16 O5 1.242(5) .
C16 O6 1.277(5) .
C17 N2 1.322(6) .
C17 N3 1.330(6) .
C17 H17 0.9300 .
C18 C19 1.358(7) .
C18 N3 1.371(6) .
C18 H18 0.9300 .
C19 N2 1.395(6) .
C19 C20 1.494(7) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N5 1.287(9) .
C21 N4 1.343(9) .
C21 H21 0.9300 .
C22 C23 1.316(11) .
C22 N5 1.353(10) .
C22 H22 0.9300 .
C23 N4 1.344(10) .
C23 C24 1.495(11) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
N3 H24 0.98(2) .
O3 C9 1.269(5) 7_567
O3 Eu1 2.730(3) 7_567
O5 Eu1 2.398(3) 7_567
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 0.207 0.250 216 23 ' '
2 0.500 0.293 0.750 216 23 ' '
3 0.000 0.793 0.750 216 23 ' '
4 0.500 0.707 0.250 216 23 ' '
