#------------------------------------------------------------------------------
#$Date: 2025-12-07 07:28:06 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304114 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576134.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_1576134
loop_
_publ_author_name
'Li, Hao'
'Wang, Zhaoyu'
'Wu, Junhong'
'Zhang, Tianyong'
'Long, Guankui'
'Jiang, Shuang'
_publ_section_title
;
 Ultrafast preparation of amine-free 0D metal halides with near-unity
 emission for X-ray scintillators.
;
_journal_issue                   47
_journal_name_full               Nanoscale
_journal_page_first              27474
_journal_page_last               27481
_journal_paper_doi               10.1039/d5nr03995a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'Cl6 Sb, C12 H36 Al O6 S6'
_chemical_formula_sum            'C12 H36 Al Cl6 O6 S6 Sb'
_chemical_formula_weight         830.20
_chemical_name_systematic        CCD
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-09-22 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.4727(4)
_cell_length_b                   13.4727(4)
_cell_length_c                   15.2171(4)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8810
_cell_measurement_theta_min      4.7660
_cell_volume                     2392.06(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 106.00   0.50    0.05    --  105.43 -77.00  90.00  146
  2  ω     34.00  75.00   0.50    0.05    --  105.43 -61.00-120.00   82
  3  ω     36.00  92.00   0.50    0.05    --  105.43 -71.00-119.00  112
  4  ω    -10.00  15.00   0.50    0.05    --  -47.26  19.00-180.00   50
  5  ω    -60.00 -35.00   0.50    0.05    -- -104.50  61.00-180.00   50
  6  ω    -68.00 -37.00   0.50    0.05    -- -104.50  61.00 -90.00   62
  7  ω    -22.00  25.00   0.50    0.05    --  -47.26  19.00 120.00   94
  8  ω    -41.00  26.00   0.50    0.05    --  -47.26  95.00 107.00  134
  9  ω   -170.00-138.00   0.50    0.05    -- -104.50 -45.00 120.00   64
 10  ω   -164.00-137.00   0.50    0.05    -- -104.50 -31.00 125.00   54
 11  ω   -131.00 -95.00   0.50    0.05    -- -104.50 -31.00 125.00   72
 12  ω   -133.00-108.00   0.50    0.05    -- -104.50 -45.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616174000
_diffrn_orient_matrix_UB_12      0.0470123000
_diffrn_orient_matrix_UB_13      0.0572734000
_diffrn_orient_matrix_UB_21      0.0851221000
_diffrn_orient_matrix_UB_22      0.0222837000
_diffrn_orient_matrix_UB_23      0.0753394000
_diffrn_orient_matrix_UB_31      0.0799582000
_diffrn_orient_matrix_UB_32      0.1212539000
_diffrn_orient_matrix_UB_33      -0.0359644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1518
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2129
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.506
_diffrn_reflns_theta_max         66.506
_diffrn_reflns_theta_min         6.571
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.033
_refine_diff_density_min         -0.014
_refine_diff_density_rms         0.002
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         914
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2727
_refine_ls_wR_factor_ref         0.2770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                885
_reflns_number_total             914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr03995a4.cif
_cod_data_source_block           p20250607tju4_auto
_cod_depositor_comments          'Adding full bibliography for 1576134.cif.'
_cod_original_cell_volume        2392.06(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1576134
_shelx_shelxl_version_number     2014/7
_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.
;
_cell_oxdiff_angle_alpha         90.037(3)
_cell_oxdiff_angle_beta          90.010(3)
_cell_oxdiff_angle_gamma         119.940(4)
_cell_oxdiff_length_a            13.4640(6)
_cell_oxdiff_length_b            13.4740(5)
_cell_oxdiff_length_c            15.2164(6)
_cell_oxdiff_measurement_reflns_used 2569
_cell_oxdiff_volume              2392.07(16)
_shelx_estimated_absorpt_t_max   0.303
_shelx_estimated_absorpt_t_min   0.303
_diffrn_oxdiff_digest_hkl
;
01fd4943dbd8559bbf8b7b0fb1b9c2a4951fe8
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9987(3)
 0.0013(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S002, C007
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Sb01) \\sim Ueq, Uanis(C007) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
5.a Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C007(H00D,H00E,H00F)
;
_shelx_res_file
;
    p20250607tju4_auto.res created by SHELXL-2014/7

TITL p20250607tju4_auto_a.res in R-3
REM Old TITL p20250607tju4_auto_a.res in R-3
REM SHELXT solution in R-3
REM R1 0.219, Rweak 0.011, Alpha 0.023, Orientation as input
REM Formula found by SHELXT: C12 N6 S6 Al Cl6 Sb
CELL 1.54184 13.4727 13.4727 15.2171 90 90 120
ZERR 3 0.0004 0.0004 0.0004 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC C H Al Cl O S Sb
UNIT 36 108 3 18 18 18 3
ISOR 0.001 0.001 Sb01 C007
DELU
DELU 0.01 0.02 S002 C007

L.S. 60
PLAN  3
SIZE 0.1 0.1 0.1
TEMP -173
CONF
BOND $H
list 4
MORE -1
fmap 2
acta
SHEL 999 0.84
TWIN 1 0 0 -1 -1 0 0 0 -1 2
OMIT -13 10 4
OMIT -5 3 1
OMIT -4 6 5
OMIT -4 7 4
OMIT -3 4 5
OMIT -3 5 4
OMIT -3 6 6
OMIT -3 7 5
OMIT -2 3 4
OMIT -2 4 6
OMIT -1 1 1
OMIT -1 2 6
OMIT -1 3 8
OMIT -1 4 1
OMIT -1 4 4
OMIT 0 0 9
OMIT 0 0 18
OMIT 0 4 17
OMIT 1 2 17
OMIT 1 6 1
OMIT 2 4 1
OMIT 4 6 13
REM <olex2.extras>
REM <HklSrc "%.\\P20250607TJU4_auto.hkl">
REM </olex2.extras>

WGHT    0.200000
SWAT    0.997604    0.0004
BASF   0.00133
FVAR      49.92941
SB01  7    1.000000    1.000000    0.500000    10.16667    0.03617    0.03617 =
         0.02697    0.00000    0.00000    0.01808
S002  6    0.600629    0.484092    0.230618    11.00000    0.04057    0.03948 =
         0.03490    0.00071   -0.00049    0.02024
CL03  4    0.853531    0.824378    0.402350    11.00000    0.04434    0.04571 =
         0.03477   -0.00558   -0.00431    0.01963
AL04  3    0.666667    0.333333    0.333333    10.16667    0.03614    0.03614 =
         0.03551    0.00000    0.00000    0.01807
O005  5    0.696759    0.460172    0.261241    11.00000    0.04133    0.03726 =
         0.04067    0.00053    0.00109    0.01972
C006  1    0.660326    0.632743    0.247673    11.00000    0.06613    0.04544 =
         0.05392   -0.00956   -0.01509    0.03449
AFIX 137
H00A  2    0.678554    0.650290    0.310094    11.00000   -1.50000
H00B  2    0.605083    0.655980    0.229623    11.00000   -1.50000
H00C  2    0.730492    0.674509    0.212771    11.00000   -1.50000
AFIX   0
C007  1    0.605166    0.479378    0.115575    11.00000    0.05137    0.05176 =
         0.05045   -0.00027   -0.00059    0.02579
AFIX 137
H00D  2    0.681598    0.536721    0.094930    11.00000   -1.50000
H00E  2    0.547875    0.495825    0.090594    11.00000   -1.50000
H00F  2    0.588558    0.402954    0.096923    11.00000   -1.50000
AFIX   0
HKLF 4

REM  p20250607tju4_auto_a.res in R-3
REM R1 =  0.1119 for     885 Fo > 4sig(Fo)  and  0.1164 for all     914 data
REM     55 parameters refined using     21 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  0.033,  deepest hole -0.014,  1-sigma level  0.002
Q1    1   1.0000  1.0000  0.4361  10.33333  0.05    0.03
Q2    1   0.6667  0.3333  0.4058  10.33333  0.05    0.01
Q3    1   0.5923  0.4802  0.1727  11.00000  0.05    0.01
;
_shelx_res_checksum              58552
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.490
_oxdiff_exptl_absorpt_empirical_full_min 0.239
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 1.0000 1.0000 0.5000 0.0331(10) Uani 1 6 d S TU P . .
S002 S 0.60063(15) 0.48409(16) 0.23062(12) 0.0382(10) Uani 1 1 d . U . . .
Cl03 Cl 0.85353(16) 0.82438(16) 0.40235(11) 0.0429(10) Uani 1 1 d . U . . .
Al04 Al 0.6667 0.3333 0.3333 0.0359(15) Uani 1 6 d S TU P . .
O005 O 0.6968(5) 0.4602(4) 0.2612(3) 0.0397(15) Uani 1 1 d . U . . .
C006 C 0.6603(9) 0.6327(8) 0.2477(6) 0.052(2) Uani 1 1 d . U . . .
H00A H 0.6786 0.6503 0.3101 0.078 Uiso 1 1 calc R U . . .
H00B H 0.6051 0.6560 0.2296 0.078 Uiso 1 1 calc R U . . .
H00C H 0.7305 0.6745 0.2128 0.078 Uiso 1 1 calc R U . . .
C007 C 0.6052(8) 0.4794(8) 0.1156(7) 0.051(2) Uani 1 1 d . U . . .
H00D H 0.6816 0.5367 0.0949 0.077 Uiso 1 1 calc R U . . .
H00E H 0.5479 0.4958 0.0906 0.077 Uiso 1 1 calc R U . . .
H00F H 0.5886 0.4030 0.0969 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb01 0.0362(10) 0.0362(10) 0.0270(12) 0.000 0.000 0.0181(5)
S002 0.0406(13) 0.0395(12) 0.0349(14) 0.0007(6) -0.0005(6) 0.0202(8)
Cl03 0.0443(13) 0.0457(13) 0.0348(14) -0.0056(6) -0.0043(6) 0.0196(8)
Al04 0.0361(19) 0.0361(19) 0.036(3) 0.000 0.000 0.0181(9)
O005 0.041(3) 0.037(3) 0.041(3) 0.0005(19) 0.0011(19) 0.020(2)
C006 0.066(5) 0.045(4) 0.054(5) -0.010(3) -0.015(4) 0.034(4)
C007 0.051(2) 0.052(2) 0.050(2) -0.0003(10) -0.0006(10) 0.0258(13)
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
_geom_angle_publ_flag
Cl03 Sb01 Cl03 91.66(6) 10_776 12_656 ?
Cl03 Sb01 Cl03 180.0 10_776 . ?
Cl03 Sb01 Cl03 88.34(6) 11_566 . ?
Cl03 Sb01 Cl03 180.0 2_765 11_566 ?
Cl03 Sb01 Cl03 91.66(6) 3_675 . ?
Cl03 Sb01 Cl03 91.66(6) 2_765 . ?
Cl03 Sb01 Cl03 91.66(6) 12_656 11_566 ?
Cl03 Sb01 Cl03 88.34(6) 10_776 3_675 ?
Cl03 Sb01 Cl03 88.34(6) 12_656 2_765 ?
Cl03 Sb01 Cl03 88.34(6) 12_656 . ?
Cl03 Sb01 Cl03 91.66(6) 3_675 2_765 ?
Cl03 Sb01 Cl03 180.00(6) 12_656 3_675 ?
Cl03 Sb01 Cl03 91.66(6) 10_776 11_566 ?
Cl03 Sb01 Cl03 88.34(6) 3_675 11_566 ?
Cl03 Sb01 Cl03 88.34(6) 10_776 2_765 ?
O005 S002 C006 103.7(4) . . ?
O005 S002 C007 104.1(4) . . ?
C007 S002 C006 100.6(5) . . ?
O005 Al04 O005 89.9(2) 3_665 2_655 ?
O005 Al04 O005 90.1(2) 3_665 16_655 ?
O005 Al04 O005 180.0 . 16_655 ?
O005 Al04 O005 180.0 17 2_655 ?
O005 Al04 O005 89.9(2) . 2_655 ?
O005 Al04 O005 89.9(2) 17 16_655 ?
O005 Al04 O005 180.0(3) 18_545 3_665 ?
O005 Al04 O005 90.1(2) 18_545 . ?
O005 Al04 O005 90.1(2) 17 3_665 ?
O005 Al04 O005 89.9(2) 18_545 16_655 ?
O005 Al04 O005 90.1(2) 18_545 2_655 ?
O005 Al04 O005 90.1(2) 2_655 16_655 ?
O005 Al04 O005 89.9(2) . 3_665 ?
O005 Al04 O005 90.1(2) . 17 ?
O005 Al04 O005 89.9(2) 18_545 17 ?
S002 O005 Al04 122.4(3) . . ?
S002 C006 H00A 109.5 . . ?
S002 C006 H00B 109.5 . . ?
S002 C006 H00C 109.5 . . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
S002 C007 H00D 109.5 . . ?
S002 C007 H00E 109.5 . . ?
S002 C007 H00F 109.5 . . ?
H00D C007 H00E 109.5 . . ?
H00D C007 H00F 109.5 . . ?
H00E C007 H00F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 Cl03 2.6517(17) 10_776 ?
Sb01 Cl03 2.6517(17) . ?
Sb01 Cl03 2.6517(17) 12_656 ?
Sb01 Cl03 2.6517(17) 11_566 ?
Sb01 Cl03 2.6517(17) 3_675 ?
Sb01 Cl03 2.6517(17) 2_765 ?
S002 O005 1.554(5) . ?
S002 C006 1.765(9) . ?
S002 C007 1.754(11) . ?
Al04 O005 1.896(5) 18_545 ?
Al04 O005 1.896(5) . ?
Al04 O005 1.896(5) 17 ?
Al04 O005 1.896(5) 16_655 ?
Al04 O005 1.896(5) 2_655 ?
Al04 O005 1.896(5) 3_665 ?
C006 H00A 0.9800 . ?
C006 H00B 0.9800 . ?
C006 H00C 0.9800 . ?
C007 H00D 0.9800 . ?
C007 H00E 0.9800 . ?
C007 H00F 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 Al04 O005 S002 45.9(5) 2_655 . . . ?
O005 Al04 O005 S002 -44.2(3) 18_545 . . . ?
O005 Al04 O005 S002 135.8(3) 3_665 . . . ?
O005 Al04 O005 S002 -134.1(5) 17 . . . ?
C006 S002 O005 Al04 135.1(5) . . . . ?
C007 S002 O005 Al04 -120.0(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9987(3)
2 0.0013(3)
