#------------------------------------------------------------------------------
#$Date: 2017-07-22 05:03:27 +0300 (Sat, 22 Jul 2017) $
#$Revision: 198910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/37/7043743.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_7043743
loop_
_publ_author_name
'Feng, Ya-Nan'
'Tian, Chong-Bin'
'Du, Shaowu'
_publ_section_title
;
 A novel alb metalloring organic framework with a {Ni12Gd24} cage
 exhibiting significant magnetocaloric effect
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02358H
_journal_year                    2017
_chemical_formula_sum            'C72 H124 Gd8 N12 Ni6 O74 S12'
_chemical_formula_weight         4336.80
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-20 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.551(4)
_cell_length_b                   17.551(4)
_cell_length_c                   12.722(4)
_cell_measurement_reflns_used    10118
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.0875
_cell_volume                     3393.8(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND. Version 3.2. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26140
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.820
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2104
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.0400
_platon_squeeze_details
;
The 4 hydroxyl anions and 18 water guest molecules have been included into the formula on the 
basis of these calculations, as well as the EA and TGA analyses
;
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1158P)²+9.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3318
_reflns_number_total             4414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02358h2.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3394.0(19)
_cod_database_code               7043743
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.20872(3) 0.53859(3) 0.10185(5) 0.0581(2) Uani 1 1 d . U .
Gd2 Gd 0.333333 0.666667 -0.14331(8) 0.0584(3) Uani 1 3 d S TU P
Ni1 Ni 0.10870(8) 0.87835(8) 0.51401(10) 0.0477(3) Uani 1 1 d . . .
S1 S -0.02532(18) 0.73973(19) 0.5967(2) 0.0593(7) Uani 1 1 d . . .
S2 S 0.12863(16) 1.00725(16) 0.6161(2) 0.0484(6) Uani 1 1 d . . .
N1 N 0.0943(6) 0.7619(6) 0.4647(7) 0.0687(19) Uani 1 1 d D U .
N2 N 0.1818(6) 0.8968(6) 0.6474(7) 0.072(2) Uani 1 1 d D U .
O1 O 0.1473(7) 0.5767(7) 0.2467(9) 0.101(2) Uani 1 1 d . U .
O2 O 0.2081(6) 0.7192(6) 0.2154(8) 0.084(2) Uani 1 1 d . U .
O3 O 0.3204(13) 0.8571(10) 0.9434(13) 0.168(7) Uani 1 1 d . . .
O4 O 0.3059(15) 0.7792(13) 0.8075(11) 0.186(9) Uani 1 1 d . . .
O5 O 0.3368(5) 0.5765(5) -0.0046(6) 0.0556(17) Uani 1 1 d . . .
H5A H 0.339467 0.532331 -0.026947 0.067 Uiso 1 1 d R U .
O6 O 0.333333 0.666667 0.1671(11) 0.054(3) Uani 1 3 d S T P
H6A H 0.333333 0.666667 0.228424 0.065 Uiso 1 3 d R U P
O7 O 0.0699(7) 0.5363(4) 0.0787(5) 0.143(4) Uani 1 1 d . U .
H7A H 0.062978 0.576876 0.052184 0.171 Uiso 1 1 d R U .
H7B H 0.019418 0.490406 0.075274 0.172 Uiso 1 1 d DR U .
O8 O 0.0862(8) 0.3993(8) 0.1712(11) 0.126(3) Uani 1 1 d . U .
H8A H 0.089774 0.374580 0.227685 0.151 Uiso 1 1 d R U .
H8B H 0.036834 0.371470 0.144675 0.151 Uiso 1 1 d R U .
O9 O 0.1939(9) 0.3900(9) 0.0453(12) 0.150(4) Uani 1 1 d . U .
H9A H 0.145018 0.355714 0.075307 0.180 Uiso 1 1 d R U .
H9B H 0.210397 0.363974 0.002417 0.180 Uiso 1 1 d R U .
O10 O 0.333333 0.666667 -0.3454(16) 0.109(4) Uani 1 3 d S TU P
H10A H 0.291970 0.624170 -0.378299 0.131 Uiso 0.3333 1 d R U P
H10B H 0.374700 0.709160 -0.378299 0.131 Uiso 0.3333 1 d R U P
C1 C 0.1573(8) 0.6517(8) 0.2610(13) 0.078(4) Uani 1 1 d . . .
C2 C 0.1103(8) 0.6635(8) 0.3544(9) 0.078(2) Uani 1 1 d D U .
C3 C 0.0355(7) 0.5937(7) 0.4003(10) 0.078(2) Uani 1 1 d D U .
H3 H 0.014882 0.535973 0.378820 0.093 Uiso 1 1 calc R U .
C4 C -0.0073(7) 0.6134(8) 0.4796(9) 0.077(2) Uani 1 1 d D U .
H4 H -0.057185 0.568627 0.511919 0.092 Uiso 1 1 calc R U .
C5 C 0.0247(7) 0.6989(7) 0.5089(8) 0.068(2) Uani 1 1 d D U .
C6 C 0.1385(7) 0.7456(7) 0.3866(9) 0.074(2) Uani 1 1 d D U .
H6 H 0.188160 0.792095 0.356157 0.089 Uiso 1 1 calc R U .
C7 C 0.3001(14) 0.8349(15) 0.8471(16) 0.121(7) Uani 1 1 d . . .
C8 C 0.2641(7) 0.8878(9) 0.7907(10) 0.082(3) Uani 1 1 d D U .
C9 C 0.2192(7) 0.8544(7) 0.6979(9) 0.079(2) Uani 1 1 d D U .
H9 H 0.214164 0.803288 0.669436 0.095 Uiso 1 1 calc R U .
C10 C 0.1891(7) 0.9702(8) 0.6881(9) 0.075(2) Uani 1 1 d D U .
C11 C 0.2334(8) 1.0047(8) 0.7802(10) 0.087(3) Uani 1 1 d D U .
H11 H 0.238228 1.055896 0.808164 0.105 Uiso 1 1 calc R U .
C12 C 0.2714(7) 0.9612(9) 0.8314(9) 0.095(3) Uani 1 1 d D U .
H12 H 0.301809 0.983534 0.894096 0.114 Uiso 1 1 calc R U .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O2 Gd1 O3 121.1(6) 2_665 2_664
O2 Gd1 O6 74.0(3) 2_665 .
O3 Gd1 O6 142.1(5) 2_664 .
O2 Gd1 O5 140.1(3) 2_665 3_565
O3 Gd1 O5 81.5(5) 2_664 3_565
O6 Gd1 O5 69.6(3) . 3_565
O2 Gd1 O5 81.2(3) 2_665 .
O3 Gd1 O5 78.7(4) 2_664 .
O6 Gd1 O5 69.2(3) . .
O5 Gd1 O5 71.1(3) 3_565 .
O2 Gd1 O1 91.8(4) 2_665 .
O3 Gd1 O1 130.4(5) 2_664 .
O6 Gd1 O1 78.2(3) . .
O5 Gd1 O1 96.2(3) 3_565 .
O5 Gd1 O1 147.4(3) . .
O2 Gd1 O7 141.9(3) 2_665 .
O3 Gd1 O7 71.5(5) 2_664 .
O6 Gd1 O7 119.99(16) . .
O5 Gd1 O7 73.4(2) 3_565 .
O5 Gd1 O7 136.3(2) . .
O1 Gd1 O7 60.7(3) . .
O2 Gd1 O8 77.2(4) 2_665 .
O3 Gd1 O8 79.1(5) 2_664 .
O6 Gd1 O8 138.3(4) . .
O5 Gd1 O8 142.4(4) 3_565 .
O5 Gd1 O8 134.5(4) . .
O1 Gd1 O8 73.2(4) . .
O7 Gd1 O8 70.0(4) . .
O2 Gd1 O9 66.4(4) 2_665 .
O3 Gd1 O9 55.0(6) 2_664 .
O6 Gd1 O9 129.3(3) . .
O5 Gd1 O9 128.8(4) 3_565 .
O5 Gd1 O9 74.5(4) . .
O1 Gd1 O9 131.5(4) . .
O7 Gd1 O9 110.7(4) . .
O8 Gd1 O9 60.3(4) . .
O2 Gd1 Gd2 117.5(2) 2_665 .
O3 Gd1 Gd2 67.1(4) 2_664 .
O6 Gd1 Gd2 75.1(3) . .
O5 Gd1 Gd2 36.88(17) 3_565 .
O5 Gd1 Gd2 37.04(17) . .
O1 Gd1 Gd2 132.0(3) . .
O7 Gd1 Gd2 100.62(18) . .
O8 Gd1 Gd2 146.1(3) . .
O9 Gd1 Gd2 96.0(3) . .
O2 Gd1 Gd1 109.7(2) 2_665 3_565
O3 Gd1 Gd1 118.5(4) 2_664 3_565
O6 Gd1 Gd1 35.80(16) . 3_565
O5 Gd1 Gd1 37.17(17) 3_565 3_565
O5 Gd1 Gd1 77.33(17) . 3_565
O1 Gd1 Gd1 75.2(2) . 3_565
O7 Gd1 Gd1 89.47(16) . 3_565
O8 Gd1 Gd1 147.8(3) . 3_565
O9 Gd1 Gd1 151.8(3) . 3_565
Gd2 Gd1 Gd1 59.874(13) . 3_565
O2 Gd1 Gd1 63.3(2) 2_665 2_665
O3 Gd1 Gd1 115.4(4) 2_664 2_665
O6 Gd1 Gd1 35.80(16) . 2_665
O5 Gd1 Gd1 77.57(17) 3_565 2_665
O5 Gd1 Gd1 36.74(18) . 2_665
O1 Gd1 Gd1 112.2(3) . 2_665
O7 Gd1 Gd1 148.76(16) . 2_665
O8 Gd1 Gd1 140.0(3) . 2_665
O9 Gd1 Gd1 96.3(3) . 2_665
Gd2 Gd1 Gd1 59.874(13) . 2_665
Gd1 Gd1 Gd1 60.0 3_565 2_665
O4 Gd2 O4 113.1(3) 1_554 2_664
O4 Gd2 O4 113.1(3) 1_554 3_564
O4 Gd2 O4 113.1(3) 2_664 3_564
O4 Gd2 O5 147.1(4) 1_554 .
O4 Gd2 O5 77.9(4) 2_664 .
O4 Gd2 O5 87.8(6) 3_564 .
O4 Gd2 O5 87.8(6) 1_554 2_665
O4 Gd2 O5 147.1(4) 2_664 2_665
O4 Gd2 O5 77.9(4) 3_564 2_665
O5 Gd2 O5 71.5(3) . 2_665
O4 Gd2 O5 77.9(4) 1_554 3_565
O4 Gd2 O5 87.8(6) 2_664 3_565
O4 Gd2 O5 147.1(4) 3_564 3_565
O5 Gd2 O5 71.5(3) . 3_565
O5 Gd2 O5 71.5(3) 2_665 3_565
O4 Gd2 O10 74.5(4) 1_554 .
O4 Gd2 O10 74.5(4) 2_664 .
O4 Gd2 O10 74.5(4) 3_564 .
O5 Gd2 O10 137.55(18) . .
O5 Gd2 O10 137.55(18) 2_665 .
O5 Gd2 O10 137.55(18) 3_565 .
O4 Gd2 Gd1 70.5(4) 1_554 3_565
O4 Gd2 Gd1 124.8(5) 2_664 3_565
O4 Gd2 Gd1 114.5(4) 3_564 3_565
O5 Gd2 Gd1 77.87(18) . 3_565
O5 Gd2 Gd1 36.86(17) 2_665 3_565
O5 Gd2 Gd1 37.47(17) 3_565 3_565
O10 Gd2 Gd1 144.582(16) . 3_565
O4 Gd2 Gd1 124.8(5) 1_554 2_665
O4 Gd2 Gd1 114.5(4) 2_664 2_665
O4 Gd2 Gd1 70.5(4) 3_564 2_665
O5 Gd2 Gd1 36.87(17) . 2_665
O5 Gd2 Gd1 37.47(17) 2_665 2_665
O5 Gd2 Gd1 77.87(18) 3_565 2_665
O10 Gd2 Gd1 144.582(16) . 2_665
Gd1 Gd2 Gd1 60.25(3) 3_565 2_665
O4 Gd2 Gd1 114.5(4) 1_554 .
O4 Gd2 Gd1 70.5(4) 2_664 .
O4 Gd2 Gd1 124.8(5) 3_564 .
O5 Gd2 Gd1 37.47(17) . .
O5 Gd2 Gd1 77.87(18) 2_665 .
O5 Gd2 Gd1 36.87(17) 3_565 .
O10 Gd2 Gd1 144.582(16) . .
Gd1 Gd2 Gd1 60.25(3) 3_565 .
Gd1 Gd2 Gd1 60.25(3) 2_665 .
N1 Ni1 N2 99.7(4) . .
N1 Ni1 S2 94.0(3) . 5_456
N2 Ni1 S2 164.2(3) . 5_456
N1 Ni1 S1 97.6(3) . 6_666
N2 Ni1 S1 95.0(3) . 6_666
S2 Ni1 S1 91.03(11) 5_456 6_666
N1 Ni1 S2 166.3(3) . .
N2 Ni1 S2 68.3(3) . .
S2 Ni1 S2 97.12(12) 5_456 .
S1 Ni1 S2 90.28(10) 6_666 .
N1 Ni1 S1 65.5(3) . .
N2 Ni1 S1 90.9(3) . .
S2 Ni1 S1 87.52(9) 5_456 .
S1 Ni1 S1 162.87(10) 6_666 .
S2 Ni1 S1 106.83(10) . .
C5 S1 Ni1 105.0(3) . 5_456
C5 S1 Ni1 74.1(4) . .
Ni1 S1 Ni1 88.03(10) 5_456 .
C10 S2 Ni1 105.5(3) . 6_666
C10 S2 Ni1 76.8(5) . .
Ni1 S2 Ni1 91.65(9) 6_666 .
C5 N1 C6 121.6(8) . .
C5 N1 Ni1 108.4(6) . .
C6 N1 Ni1 129.3(7) . .
C9 N2 C10 120.1(10) . .
C9 N2 Ni1 137.0(8) . .
C10 N2 Ni1 103.0(6) . .
C1 O1 Gd1 124.1(10) . .
C1 O2 Gd1 147.3(8) . 3_565
C7 O3 Gd1 137.9(13) . 3_566
C7 O4 Gd2 138.1(13) . 1_556
Gd1 O5 Gd1 106.1(3) 2_665 .
Gd1 O5 Gd2 106.3(3) 2_665 .
Gd1 O5 Gd2 105.5(3) . .
Gd1 O6 Gd1 108.4(3) 3_565 2_665
Gd1 O6 Gd1 108.4(3) 3_565 .
Gd1 O6 Gd1 108.4(3) 2_665 .
O2 C1 O1 127.2(12) . .
O2 C1 C2 115.1(10) . .
O1 C1 C2 117.3(13) . .
C6 C2 C3 119.8(9) . .
C6 C2 C1 117.1(11) . .
C3 C2 C1 122.8(10) . .
C4 C3 C2 117.9(8) . .
C5 C4 C3 119.4(9) . .
N1 C5 C4 121.0(9) . .
N1 C5 S1 111.8(8) . .
C4 C5 S1 126.8(9) . .
C2 C6 N1 120.3(9) . .
O4 C7 O3 123.3(16) . .
O4 C7 C8 123.2(18) . .
O3 C7 C8 113.5(19) . .
C12 C8 C9 120.1(9) . .
C12 C8 C7 122.1(14) . .
C9 C8 C7 117.7(14) . .
C8 C9 N2 119.8(10) . .
N2 C10 C11 121.2(9) . .
N2 C10 S2 111.8(9) . .
C11 C10 S2 126.8(9) . .
C10 C11 C12 118.5(10) . .
C8 C12 C11 120.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.356(10) 2_665
Gd1 O3 2.370(14) 2_664
Gd1 O6 2.368(5) .
Gd1 O5 2.392(7) 3_565
Gd1 O5 2.416(7) .
Gd1 O1 2.392(10) .
Gd1 O7 2.434(12) .
Gd1 O8 2.475(11) .
Gd1 O9 2.590(15) .
Gd1 Gd2 3.8274(13) .
Gd1 Gd1 3.8419(12) 3_565
Gd1 Gd1 3.8419(12) 2_665
Gd2 O4 2.340(11) 1_554
Gd2 O4 2.340(11) 2_664
Gd2 O4 2.340(11) 3_564
Gd2 O5 2.392(7) .
Gd2 O5 2.392(7) 2_665
Gd2 O5 2.393(7) 3_565
Gd2 O10 2.57(2) .
Ni1 N1 2.029(8) .
Ni1 N2 2.054(9) .
Ni1 S2 2.433(3) 5_456
Ni1 S1 2.451(3) 6_666
Ni1 S2 2.477(3) .
Ni1 S1 2.614(3) .
S1 C5 1.779(10) .
S2 C10 1.756(10) .
N1 C5 1.296(15) .
N1 C6 1.376(14) .
N2 C9 1.372(14) .
N2 C10 1.333(16) .
O1 C1 1.251(14) .
O2 C1 1.216(15) .
O3 C7 1.28(2) .
O4 C7 1.15(2) .
C1 C2 1.519(16) .
C2 C6 1.333(16) .
C2 C3 1.399(17) .
C3 C4 1.401(17) .
C4 C5 1.364(16) .
C7 C8 1.537(19) .
C8 C12 1.334(19) .
C8 C9 1.378(19) .
C10 C11 1.369(18) .
C11 C12 1.400(18) .
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 -0.002 -0.002 0.000 948 205 ' '
