#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000112.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_3000112
loop_
_publ_author_name
'Bubnova, Rimma'
'Volkov, Sergey'
'Barbara Albert'
'Filatov, Stanislav'
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Al2 B2 K2 O7'
_chemical_formula_weight         265.8
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.5843(9)
_cell_length_b                   8.5843(9)
_cell_length_c                   8.486(2)
_cell_measurement_temperature    298
_cell_volume                     541.56(15)
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5153
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    1.55
_exptl_crystal_density_diffrn    2.4447
_exptl_crystal_F_000             390
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
'  401 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       1900(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.32
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_constraints    0
_refine_ls_number_parameters     63
_refine_ls_number_reflns         993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.0021
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0231
_refine_ls_wR_factor_ref         0.0236
_reflns_number_gt                896
_reflns_number_total             993
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            K2Al2B2O7_298K.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_sg_symbol_Hall     'P 3;2"'
_cod_database_code               3000112
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.30894(11) 0 0 Uani 0.0206(3) 3 1 d . . .
K2 K 0.35876(11) 0 0.5 Uani 0.0207(3) 3 1 d . . .
Al1 Al 0 0 0.29908(17) Uani 0.0125(3) 2 1 d . . .
Al2 Al 0.333333 0.666667 0.18258(16) Uani 0.0107(4) 2 1 d . . .
Al3 Al 0.666667 0.333333 0.22179(15) Uani 0.0109(4) 2 1 d . . .
O1 O 0.1578(3) 0.2140(3) 0.2262(2) Uani 0.0203(8) 6 1 d . . .
O2 O 0.3981(3) 0.5158(3) 0.2518(2) Uani 0.0195(8) 6 1 d . . .
O3 O 0.4518(3) 0.2733(3) 0.2932(2) Uani 0.0183(8) 6 1 d . . .
O4 O 0 0 0.5 Uani 0.0350(17) 1 1 d . . .
O5 O 0.666667 0.333333 0.0197(4) Uani 0.0311(10) 2 1 d . . .
B1 B 0.3345(5) 0.3342(5) 0.2580(4) Uani 0.0128(12) 6 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 K 0.0202(3) 0.0186(4) 0.0225(5) 0.00928(19) 0.00264(17) 0.0053(3)
K2 K 0.0201(3) 0.0206(4) 0.0217(5) 0.0103(2) 0.00294(18) 0.0059(4)
Al1 Al 0.0109(4) 0.0109(4) 0.0158(6) 0.0055(2) 0 0
Al2 Al 0.0092(4) 0.0092(4) 0.0138(6) 0.0046(2) 0 0
Al3 Al 0.0094(4) 0.0094(4) 0.0139(6) 0.0047(2) 0 0
O1 O 0.0119(10) 0.0117(11) 0.0333(11) 0.0030(9) -0.0042(8) 0.0040(8)
O2 O 0.0151(9) 0.0105(10) 0.0334(10) 0.0068(9) -0.0038(8) 0.0017(7)
O3 O 0.0117(10) 0.0148(9) 0.0306(10) 0.0083(9) 0.0040(8) 0.0073(7)
O4 O 0.044(2) 0.044(2) 0.018(2) 0.0219(11) 0 0
O5 O 0.0388(14) 0.0388(14) 0.0158(14) 0.0194(7) 0 0
B1 B 0.0109(14) 0.0135(16) 0.0147(10) 0.0066(13) 0.0013(8) 0.0016(9)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 O1 . 2_555 2.857(3)
O1 O1 . 3_555 2.857(4)
O1 O4 . . 2.849(2)
O2 O2 . 2_665 2.850(5)
O2 O2 . 3_565 2.850(5)
O2 O5 . 4_555 2.831(4)
O3 O3 . 2_655 2.855(4)
O3 O3 . 3_665 2.855(3)
O3 O5 . . 2.847(4)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
0 1 0 0.01 2.37 9.62 <
-1 2 0 1516.73 1471.93 15.79 o
1 1 0 1447.85 1596.90 16.65 o
0 2 0 7.33 13.30 8.96 <
-1 3 0 9.90 15.81 7.90 <
1 2 0 10.00 8.56 7.64 <
0 3 0 13937.00 13596.70 40.58 o
-2 4 0 8269.95 8893.84 23.59 o
2 2 0 8320.88 8518.25 23.00 o
-1 4 0 9.78 7.25 6.72 <
1 3 0 9.71 10.93 6.32 <
0 4 0 22.30 18.97 8.30 <
-2 5 0 18.24 18.18 6.85 <
2 3 0 17.96 19.89 6.72 <
-1 5 0 2719.57 2626.06 9.77 o
1 4 0 2646.96 2736.41 9.78 o
0 5 0 53.15 55.21 6.85 o
-3 6 0 13607.70 13236.10 25.36 o
3 3 0 13623.30 13059.30 24.79 o
-2 6 0 37.49 37.15 6.46 o
2 4 0 37.21 40.45 6.72 o
-1 6 0 16.57 17.92 6.85 <
1 5 0 16.44 16.86 6.98 <
0 6 0 6684.62 6573.90 12.50 o
-3 7 0 31.29 33.33 6.85 o
3 4 0 31.91 27.66 6.98 o
-2 7 0 465.34 506.29 7.66 o
2 5 0 490.44 440.96 7.39 o
-1 7 0 32.42 25.56 7.51 o
1 6 0 32.66 36.36 7.25 o
0 7 0 48.12 60.34 7.38 o
-4 8 0 63.19 64.42 11.99 o
4 4 0 55.56 79.32 11.99 o
-3 8 0 46.26 46.11 7.90 o
3 5 0 46.37 34.65 7.38 o
-2 8 0 57.75 46.51 7.51 o
2 6 0 57.53 60.74 7.77 o
-1 8 0 545.61 528.95 7.92 o
1 7 0 534.20 574.40 8.18 o
0 8 0 28.67 25.69 7.77 o
-4 9 0 45.79 46.24 8.83 o
4 5 0 45.37 37.28 8.69 o
-3 9 0 2620.74 2664.53 11.30 o
3 6 0 2613.73 2599.68 10.10 o
-2 9 0 56.86 72.06 8.56 o
2 7 0 57.03 45.06 8.56 o
-1 9 0 42.55 32.01 8.56 o
1 8 0 42.98 41.10 8.56 o
0 9 0 1164.75 1175.25 10.31 o
-5 10 0 451.22 481.09 14.51 o
5 5 0 455.98 443.08 12.93 o
-4 10 0 33.25 32.67 10.54 o
4 6 0 33.00 34.12 8.56 o
-3 10 0 30.51 30.56 9.75 o
3 7 0 30.57 34.12 9.75 o
-2 10 0 667.54 711.60 10.16 o
2 8 0 680.70 638.29 10.16 o
-1 10 0 62.60 73.51 9.75 o
1 9 0 62.64 63.63 9.75 o
0 10 0 40.74 32.41 10.01 o
-5 11 0 26.80 16.60 11.20 <
5 6 0 26.98 25.29 9.62 <
-4 11 0 517.02 486.64 10.82 o
4 7 0 507.73 530.99 10.95 o
-3 11 0 36.69 47.82 10.54 o
3 8 0 36.65 48.35 10.80 o
-2 11 0 46.26 36.23 10.67 o
2 9 0 46.26 42.81 10.67 o
0 0 1 50.87 69.94 12.54 o
-1 1 1 132.65 148.54 7.68 o
0 1 1 184.59 201.33 7.79 o
-2 2 1 1553.96 1658.64 9.67 o
-1 2 1 170.18 186.75 8.19 o
1 1 1 170.24 177.50 7.13 o
0 2 1 1457.28 1495.72 10.78 o
-3 3 1 3052.30 3349.92 10.76 o
-2 3 1 1077.18 1170.28 8.96 o
-3 2 1 1087.20 1110.06 8.42 o
-1 3 1 1275.22 1379.90 8.78 o
1 2 1 1292.30 1330.25 9.71 o
0 3 1 4080.23 4520.13 12.52 o
-4 4 1 33.28 33.06 6.32 o
-3 4 1 388.14 393.60 7.27 o
-4 3 1 378.59 401.46 6.21 o
-2 4 1 88.41 102.55 6.33 o
2 2 1 88.40 93.06 6.20 o
-1 4 1 395.74 374.65 6.87 o
1 3 1 387.63 396.38 7.40 o
0 4 1 12.93 19.63 6.59 <
-5 5 1 1169.22 1156.69 8.34 o
-4 5 1 1120.27 1201.03 8.61 o
-5 4 1 1123.78 1177.21 7.55 o
-3 5 1 1106.74 1110.71 7.70 o
-5 3 1 1101.49 1093.56 7.57 o
-2 5 1 1153.00 1153.32 7.56 o
2 3 1 1146.43 1126.76 7.83 o
-1 5 1 1048.89 1099.13 8.23 o
1 4 1 1045.09 1086.10 8.09 o
0 5 1 993.53 990.70 7.56 o
-6 6 1 190.35 174.81 8.56 o
-5 6 1 734.62 734.50 10.18 o
-6 5 1 737.09 735.25 7.54 o
-4 6 1 430.76 407.44 8.19 o
-6 4 1 439.43 435.65 6.60 o
-3 6 1 32.38 32.41 6.59 o
3 3 1 32.63 34.12 6.72 o
-2 6 1 430.51 454.84 7.00 o
2 4 1 438.75 404.63 7.00 o
-1 6 1 786.96 784.13 7.40 o
1 5 1 793.34 766.52 8.72 o
0 6 1 88.36 85.32 7.12 o
-7 7 1 52.93 59.29 7.25 o
-6 7 1 201.26 197.90 7.38 o
-7 6 1 193.51 205.30 7.38 o
-5 7 1 772.52 641.52 8.19 o
-7 5 1 769.51 748.52 7.27 o
-4 7 1 109.32 108.45 8.04 o
-7 4 1 108.72 104.90 7.12 o
-3 7 1 106.96 102.79 6.85 o
3 4 1 104.46 101.08 6.85 o
-2 7 1 704.49 708.82 7.93 o
2 5 1 707.48 685.70 7.93 o
-1 7 1 225.29 217.62 7.25 o
1 6 1 222.08 236.75 7.25 o
0 7 1 60.72 61.52 6.98 o
-8 8 1 511.10 507.81 8.44 o
-7 8 1 181.40 186.12 7.91 o
-8 7 1 182.04 176.36 7.91 o
-6 8 1 542.55 552.01 8.32 o
-8 6 1 541.39 539.89 7.92 o
-5 8 1 766.27 767.66 9.12 o
-8 5 1 765.09 759.75 7.66 o
-4 8 1 58.60 61.39 7.77 o
4 4 1 58.32 55.33 7.64 o
-3 8 1 783.02 784.86 7.79 o
3 5 1 779.15 765.45 8.32 o
-2 8 1 595.01 598.36 8.31 o
2 6 1 586.80 600.89 8.84 o
-1 8 1 309.13 299.90 7.77 o
1 7 1 308.02 300.03 7.77 o
0 8 1 488.40 480.45 8.31 o
-9 9 1 34.52 31.36 9.09 o
-8 9 1 356.53 365.93 9.10 o
-9 8 1 360.45 367.37 8.70 o
-7 9 1 278.06 295.41 8.57 o
-9 7 1 282.56 277.21 9.49 o
-6 9 1 187.47 173.64 8.56 o
-9 6 1 188.05 175.22 7.77 o
-5 9 1 263.67 287.08 9.49 o
-9 5 1 266.01 267.95 8.97 o
-4 9 1 295.78 304.01 8.70 o
4 5 1 304.65 287.12 8.44 o
-3 9 1 105.89 110.34 8.44 o
3 6 1 106.14 117.06 8.31 o
-2 9 1 245.28 244.59 8.97 o
2 7 1 248.49 249.20 8.97 o
-1 9 1 347.10 362.79 8.57 o
1 8 1 352.37 331.39 8.57 o
0 9 1 75.59 83.38 8.83 o
-10 10 1 56.35 70.09 10.80 o
-9 10 1 93.54 89.07 9.62 o
-10 9 1 91.88 94.21 9.88 o
-8 10 1 75.16 87.09 9.62 o
-10 8 1 77.06 88.67 9.35 o
-7 10 1 132.76 128.72 9.62 o
-10 7 1 130.83 127.93 9.22 o
-6 10 1 127.64 117.66 9.75 o
-10 6 1 122.78 129.26 9.49 o
-5 10 1 3.50 5.40 10.01 <
5 5 1 3.19 14.09 8.96 <
-4 10 1 110.68 101.73 10.01 o
4 6 1 110.32 110.69 9.36 o
-3 10 1 105.78 111.88 9.62 o
3 7 1 104.90 104.76 11.60 o
-2 10 1 78.12 92.62 9.62 o
2 8 1 76.21 88.80 9.09 o
-1 10 1 114.09 127.79 9.49 o
1 9 1 111.45 111.86 9.49 o
0 10 1 58.52 59.55 10.93 o
-9 11 1 158.99 165.54 15.29 o
-11 9 1 157.00 149.86 18.58 o
-8 11 1 223.29 210.88 11.47 o
-11 8 1 222.46 226.83 11.07 o
-7 11 1 63.43 62.04 10.54 o
-11 7 1 62.48 63.49 11.33 o
-6 11 1 290.75 280.66 11.21 o
-11 6 1 289.90 305.58 10.02 o
-5 11 1 287.18 283.31 13.97 o
5 6 1 284.73 295.83 10.94 o
-4 11 1 27.58 21.74 11.20 <
4 7 1 28.17 32.28 10.94 <
-3 11 1 217.95 217.48 10.81 o
3 8 1 218.34 221.57 11.07 o
-2 11 1 198.78 189.61 13.57 o
2 9 1 198.10 224.67 21.87 o
0 0 2 5113.31 5762.46 24.27 o
-1 1 2 220.12 231.82 6.74 o
0 1 2 222.68 231.53 7.66 o
-2 2 2 27.49 35.83 6.72 o
1 1 2 16939.70 15971.00 51.59 o
0 2 2 22.28 25.03 6.32 o
-3 3 2 3416.76 3648.13 9.57 o
-2 3 2 94.22 94.62 6.98 o
-3 2 2 92.60 103.58 5.14 o
-1 3 2 68.22 70.94 6.99 o
1 2 2 68.94 72.26 5.80 o
0 3 2 2978.48 3083.63 10.20 o
-4 4 2 46.28 49.56 5.93 o
-3 4 2 53.07 57.31 6.06 o
-4 3 2 54.71 55.59 5.14 o
-2 4 2 1826.59 1537.04 8.81 o
2 2 2 1798.10 1651.36 6.95 o
-1 4 2 35.64 36.90 6.19 o
1 3 2 34.53 31.10 6.46 o
0 4 2 90.31 87.47 6.98 o
-5 5 2 95.21 94.58 6.06 o
-4 5 2 4890.71 4923.68 11.27 o
-5 4 2 4923.75 4854.39 9.64 o
-3 5 2 53.65 55.37 7.25 o
-5 3 2 52.64 53.79 5.67 o
-2 5 2 115.29 112.10 6.19 o
2 3 2 115.77 106.70 6.32 o
-1 5 2 5079.44 5077.67 11.65 o
1 4 2 5099.38 4963.46 11.64 o
0 5 2 47.95 51.67 6.46 o
-6 6 2 5.45 4.61 6.72 <
-5 6 2 78.15 80.22 6.45 o
-6 5 2 78.18 77.59 6.19 o
-4 6 2 100.38 96.40 7.52 o
-6 4 2 99.02 101.67 5.80 o
-3 6 2 260.76 235.28 7.65 o
3 3 2 249.55 259.98 6.60 o
-2 6 2 175.10 175.10 6.85 o
2 4 2 177.58 169.04 6.72 o
-1 6 2 37.82 47.31 7.25 o
1 5 2 38.49 44.54 7.38 o
0 6 2 2.84 10.41 6.59 <
-7 7 2 26.78 29.38 7.91 o
-6 7 2 107.91 104.33 7.64 o
-7 6 2 105.56 107.75 6.98 o
-5 7 2 3333.16 3306.66 10.67 o
-7 5 2 3340.66 3272.83 9.20 o
-4 7 2 28.67 30.56 7.90 o
-7 4 2 28.85 35.70 5.93 o
-3 7 2 30.99 31.62 7.64 o
3 4 2 29.84 27.53 6.85 o
-2 7 2 3087.67 3058.14 10.03 o
2 5 2 3093.95 2950.01 9.76 o
-1 7 2 54.12 50.61 6.85 o
1 6 2 56.10 46.52 7.25 o
0 7 2 59.05 56.51 6.98 o
-8 8 2 42.35 45.19 8.43 o
-7 8 2 442.71 444.63 8.31 o
-8 7 2 445.23 452.65 8.31 o
-6 8 2 38.38 41.49 9.75 o
-8 6 2 38.21 32.40 6.72 o
-5 8 2 73.51 66.13 8.56 o
-8 5 2 74.98 74.03 6.45 o
-4 8 2 1746.27 1733.49 9.95 o
4 4 2 1731.81 1778.41 8.22 o
-3 8 2 38.27 40.06 7.38 o
3 5 2 36.67 27.93 7.38 o
-2 8 2 21.42 22.66 8.17 <
2 6 2 21.84 18.44 8.04 <
-1 8 2 449.45 462.27 7.78 o
1 7 2 456.53 444.45 7.92 o
0 8 2 73.83 68.10 7.77 o
-9 9 2 20.70 23.84 9.22 <
-8 9 2 80.60 82.07 8.56 o
-9 8 2 83.52 73.38 8.70 o
-7 9 2 49.78 49.67 8.70 o
-9 7 2 51.52 55.60 8.17 o
-6 9 2 87.38 105.93 9.49 o
-9 6 2 91.77 81.03 7.51 o
-5 9 2 44.27 50.72 9.35 o
-9 5 2 43.10 47.69 7.51 o
-4 9 2 43.64 46.37 9.09 o
4 5 2 45.15 52.56 7.90 o
-3 9 2 79.47 91.57 8.43 o
3 6 2 81.82 90.78 8.04 o
-2 9 2 59.00 59.41 7.77 o
2 7 2 57.07 48.48 8.56 o
-1 9 2 69.95 71.54 8.70 o
1 8 2 66.43 64.16 8.17 o
0 9 2 30.85 47.16 9.22 o
-10 10 2 52.27 38.86 12.38 o
-9 10 2 36.60 35.70 10.41 o
-10 9 2 35.36 32.14 9.75 o
-8 10 2 965.89 960.80 11.36 o
-10 8 2 960.73 983.55 12.29 o
-7 10 2 37.75 42.95 9.62 o
-10 7 2 37.84 36.23 8.56 o
-6 10 2 47.10 55.73 9.88 o
-10 6 2 44.58 52.83 10.28 o
-5 10 2 133.61 127.29 11.07 o
5 5 2 128.95 131.12 8.70 o
-4 10 2 69.93 71.27 10.54 o
4 6 2 72.70 72.32 8.83 o
-3 10 2 80.27 78.37 9.48 o
3 7 2 80.49 76.79 9.22 o
-2 10 2 993.91 996.27 10.30 o
2 8 2 991.29 1000.66 10.44 o
-1 10 2 36.78 46.37 9.62 o
1 9 2 38.02 38.73 9.62 o
0 10 2 34.92 31.62 12.91 <
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loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.722(2) 1 0 0 0 1 0 0 0 1
2 0.278(2) -1 0 0 0 -1 0 0 0 1