#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000113.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_3000113
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                   8.5987(13)
_cell_length_b                   8.5987(13)
_cell_length_c                   8.5052(15)
_cell_measurement_temperature    348
_cell_volume                     544.60(15)
_diffrn_ambient_temperature      348
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0239
_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            5176
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.542
_exptl_crystal_density_diffrn    2.4311
_exptl_crystal_F_000             390
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
'  405 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       1200(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.23
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_number_constraints    0
_refine_ls_number_parameters     63
_refine_ls_number_reflns         998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.0362
_refine_ls_shift/su_mean         0.0107
_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          0.0229
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                877
_reflns_number_total             998
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            K2Al2B2O7_348K.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               3000113
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 0.30811(12) 0 0 Uani 0.0224(3) 3 1 d . . .
K2 K 0.35912(12) 0 0.5 Uani 0.0228(3) 3 1 d . . .
Al1 Al 0 0 0.29952(18) Uani 0.0128(4) 2 1 d . . .
Al2 Al 0.333333 0.666667 0.18217(17) Uani 0.0108(4) 2 1 d . . .
Al3 Al 0.666667 0.333333 0.22148(16) Uani 0.0116(4) 2 1 d . . .
O1 O 0.1572(3) 0.2132(3) 0.2261(3) Uani 0.0212(9) 6 1 d . . .
O2 O 0.3971(3) 0.5149(3) 0.2512(3) Uani 0.0209(9) 6 1 d . . .
O3 O 0.4526(3) 0.2743(3) 0.2925(3) Uani 0.0198(9) 6 1 d . . .
O4 O 0 0 0.5 Uani 0.0404(19) 1 1 d . . .
O5 O 0.666667 0.333333 0.0193(4) Uani 0.0335(11) 2 1 d . . .
B1 B 0.3355(5) 0.3344(5) 0.2583(4) Uani 0.0123(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 0.0222(3) 0.0205(4) 0.0239(5) 0.0103(2) 0.00303(19) 0.0061(4)
K2 K 0.0222(3) 0.0228(5) 0.0237(5) 0.0114(2) 0.0033(2) 0.0066(4)
Al1 Al 0.0112(4) 0.0112(4) 0.0159(7) 0.0056(2) 0 0
Al2 Al 0.0096(5) 0.0096(5) 0.0132(6) 0.0048(2) 0 0
Al3 Al 0.0095(5) 0.0095(5) 0.0157(7) 0.0047(2) 0 0
O1 O 0.0113(11) 0.0122(12) 0.0357(12) 0.0024(9) -0.0046(8) 0.0047(9)
O2 O 0.0146(10) 0.0107(11) 0.0381(11) 0.0068(10) -0.0058(8) 0.0001(8)
O3 O 0.0134(11) 0.0159(10) 0.0320(10) 0.0088(9) 0.0028(9) 0.0074(8)
O4 O 0.053(3) 0.053(3) 0.016(3) 0.0264(13) 0 0
O5 O 0.0420(15) 0.0420(15) 0.0166(15) 0.0210(8) 0 0
B1 B 0.0090(14) 0.0125(17) 0.0144(10) 0.0046(14) 0.0025(8) 0.0013(10)
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 2.851(3)
O1 O1 . 3_555 2.851(4)
O1 O4 . . 2.853(2)
O2 O2 . 2_665 2.856(5)
O2 O2 . 3_565 2.856(5)
O2 O5 . 4_555 2.831(4)
O3 O3 . 2_655 2.853(5)
O3 O3 . 3_665 2.853(3)
O3 O5 . . 2.848(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 0.00 3.17 11.23 <
-1 2 0 1510.45 1464.02 17.59 o
1 1 0 1438.80 1593.24 17.99 o
0 2 0 7.87 12.20 10.62 <
-1 3 0 10.32 12.20 9.15 <
1 2 0 10.40 8.05 9.03 <
0 3 0 13766.10 13008.30 40.37 o
-2 4 0 8228.16 8697.10 23.82 o
2 2 0 8282.73 8412.75 23.55 o
-1 4 0 8.85 6.10 7.93 <
1 3 0 8.83 4.27 7.81 <
0 4 0 19.10 25.63 10.13 <
-2 5 0 21.92 29.04 7.93 o
2 3 0 21.65 17.94 8.05 <
-1 5 0 2654.37 2564.64 10.60 o
1 4 0 2582.05 2691.70 10.73 o
0 5 0 44.75 42.84 7.93 o
-3 6 0 13109.60 12675.50 25.61 o
3 3 0 13126.90 12387.40 24.97 o
-2 6 0 39.11 36.61 8.05 o
2 4 0 38.88 29.17 8.05 o
-1 6 0 21.22 9.40 8.30 <
1 5 0 21.01 19.77 8.54 <
0 6 0 6545.83 6367.80 13.18 o
-3 7 0 32.22 32.83 8.18 o
3 4 0 32.84 33.93 8.18 o
-2 7 0 482.39 520.33 8.80 o
2 5 0 506.57 459.16 8.55 o
-1 7 0 33.86 23.31 9.03 <
1 6 0 34.08 27.21 8.30 o
0 7 0 44.29 43.93 9.27 o
-4 8 0 69.44 90.56 14.65 o
4 4 0 61.90 88.36 14.40 o
-3 8 0 41.88 48.81 9.27 o
3 5 0 41.95 42.47 8.79 o
-2 8 0 61.56 62.61 9.15 o
2 6 0 61.32 54.92 9.15 o
-1 8 0 490.62 475.55 9.77 o
1 7 0 480.37 489.74 9.77 o
0 8 0 31.16 45.27 9.76 o
-4 9 0 46.92 45.15 10.62 o
4 5 0 46.52 47.59 9.89 o
-3 9 0 2471.57 2486.31 12.63 o
3 6 0 2464.97 2412.91 11.41 o
-2 9 0 51.93 51.74 10.01 o
2 7 0 51.99 46.86 10.37 o
-1 9 0 43.07 41.49 10.13 o
1 8 0 43.47 33.32 10.37 o
0 9 0 1058.95 1071.72 11.74 o
-5 10 0 406.11 405.70 15.39 o
5 5 0 410.12 398.36 15.39 o
-4 10 0 30.14 49.79 12.81 o
4 6 0 30.01 27.95 10.25 <
-3 10 0 25.61 25.38 11.84 <
3 7 0 25.73 36.37 11.96 o
-2 10 0 661.80 696.44 12.10 o
2 8 0 673.61 643.26 12.10 o
-1 10 0 58.42 47.84 11.96 o
1 9 0 58.58 54.06 11.84 o
0 10 0 38.24 35.15 12.81 <
-5 11 0 28.96 39.42 13.06 o
5 6 0 29.14 43.32 11.84 o
-4 11 0 516.43 503.45 13.68 o
4 7 0 508.09 463.89 11.48 o
-3 11 0 35.01 34.90 13.30 <
3 8 0 34.89 46.74 13.30 o
-2 11 0 47.04 41.86 13.55 o
2 9 0 47.09 46.01 13.55 o
0 0 1 56.76 83.08 17.10 o
-1 1 1 129.93 145.78 8.94 o
0 1 1 184.79 200.88 9.29 o
-2 2 1 1582.05 1692.95 10.74 o
-1 2 1 173.72 188.72 9.17 o
1 1 1 173.79 192.51 8.68 o
0 2 1 1473.70 1518.76 11.88 o
-3 3 1 2985.00 3257.38 11.54 o
-2 3 1 1083.95 1168.45 10.22 o
-3 2 1 1094.39 1138.99 9.36 o
-1 3 1 1282.83 1388.23 10.07 o
1 2 1 1300.38 1352.98 10.93 o
0 3 1 4034.68 4422.17 13.11 o
-4 4 1 36.57 36.85 7.32 o
-3 4 1 395.60 376.42 8.44 o
-4 3 1 385.64 413.50 7.21 o
-2 4 1 89.98 100.84 7.32 o
2 2 1 89.95 100.84 7.45 o
-1 4 1 396.45 388.51 8.44 o
1 3 1 388.61 394.54 8.31 o
0 4 1 14.53 22.58 7.93 <
-5 5 1 1130.15 1139.28 9.42 o
-4 5 1 1110.98 1185.19 9.68 o
-5 4 1 1114.80 1175.90 8.33 o
-3 5 1 1125.26 1114.73 8.70 o
-5 3 1 1119.85 1103.88 8.46 o
-2 5 1 1152.77 1148.77 8.70 o
2 3 1 1146.21 1132.53 8.82 o
-1 5 1 1047.02 1094.11 9.56 o
1 4 1 1042.96 1080.49 9.19 o
0 5 1 979.60 958.28 8.70 o
-6 6 1 178.39 157.67 10.01 o
-5 6 1 717.15 718.01 11.74 o
-6 5 1 719.55 725.44 8.56 o
-4 6 1 433.53 449.55 9.65 o
-6 4 1 442.41 432.42 7.82 o
-3 6 1 34.29 49.06 8.18 o
3 3 1 34.57 37.59 8.05 o
-2 6 1 422.30 437.25 8.31 o
2 4 1 430.10 424.03 8.19 o
-1 6 1 783.91 792.98 8.56 o
1 5 1 790.12 755.55 10.27 o
0 6 1 82.57 72.41 8.06 o
-7 7 1 57.47 64.44 8.79 o
-6 7 1 192.83 188.88 9.16 o
-7 6 1 185.43 191.70 8.79 o
-5 7 1 791.38 779.55 9.66 o
-7 5 1 788.07 777.34 8.43 o
-4 7 1 107.16 107.90 9.28 o
-7 4 1 107.00 104.85 8.67 o
-3 7 1 105.51 101.92 8.42 o
3 4 1 102.84 108.03 8.06 o
-2 7 1 707.82 687.83 9.30 o
2 5 1 711.02 672.30 9.17 o
-1 7 1 217.89 211.19 8.06 o
1 6 1 214.90 207.54 8.67 o
0 7 1 57.21 59.56 8.42 o
-8 8 1 475.76 463.39 10.26 o
-7 8 1 174.30 187.35 8.92 o
-8 7 1 174.68 171.23 8.92 o
-6 8 1 521.58 508.93 9.53 o
-8 6 1 520.07 528.01 9.16 o
-5 8 1 735.46 737.24 10.76 o
-8 5 1 734.04 726.74 8.92 o
-4 8 1 60.00 49.06 9.03 o
4 4 1 59.75 57.60 9.15 o
-3 8 1 741.72 736.00 9.29 o
3 5 1 738.11 739.43 9.53 o
-2 8 1 569.09 568.18 9.65 o
2 6 1 561.60 569.66 10.38 o
-1 8 1 303.97 310.86 9.64 o
1 7 1 303.20 300.24 9.28 o
0 8 1 456.42 452.20 9.77 o
-9 9 1 38.14 52.48 10.74 o
-8 9 1 329.63 340.07 10.99 o
-9 8 1 333.85 328.34 10.75 o
-7 9 1 254.26 269.30 10.25 o
-9 7 1 258.56 251.60 10.86 o
-6 9 1 189.88 190.38 10.25 o
-9 6 1 190.86 182.20 9.27 o
-5 9 1 253.38 261.55 10.38 o
-9 5 1 255.36 242.37 10.50 o
-4 9 1 279.36 292.16 10.26 o
4 5 1 287.96 288.00 10.01 o
-3 9 1 107.31 121.60 10.50 o
3 6 1 107.15 122.94 9.89 o
-2 9 1 221.71 235.40 10.50 o
2 7 1 224.58 214.76 10.13 o
-1 9 1 328.76 335.67 10.38 o
1 8 1 333.23 333.22 10.26 o
0 9 1 79.43 94.82 10.37 o
-10 10 1 49.84 49.42 13.18 o
-9 10 1 81.78 99.35 11.96 o
-10 9 1 79.71 103.74 11.59 o
-8 10 1 70.83 91.29 11.72 o
-10 8 1 72.63 82.14 11.11 o
-7 10 1 119.97 116.19 11.72 o
-10 7 1 118.18 123.51 11.23 o
-6 10 1 114.50 103.86 11.84 o
-10 6 1 109.98 116.43 11.35 o
-5 10 1 3.59 0.12 12.69 <
5 5 1 3.28 -3.05 11.35 <
-4 10 1 99.54 103.38 11.72 o
4 6 1 99.33 106.43 10.98 o
-3 10 1 97.03 98.99 10.98 o
3 7 1 96.19 90.81 13.91 o
-2 10 1 77.16 104.35 11.35 o
2 8 1 75.31 89.70 11.35 o
-1 10 1 95.22 92.75 12.08 o
1 9 1 93.46 109.96 11.72 o
0 10 1 49.15 29.17 13.18 <
-9 11 1 141.45 152.83 14.04 o
-11 9 1 139.55 155.03 15.99 o
-8 11 1 189.81 178.34 13.31 o
-11 8 1 189.47 192.75 13.55 o
-7 11 1 62.49 46.49 12.81 o
-11 7 1 61.44 54.79 13.30 o
-6 11 1 260.75 248.32 13.43 o
-11 6 1 260.15 270.29 11.84 o
-5 11 1 259.76 254.05 15.99 o
5 6 1 257.33 264.92 13.31 o
-4 11 1 28.36 40.76 13.67 <
4 7 1 29.08 31.49 13.30 <
-3 11 1 197.26 186.52 13.06 o
3 8 1 197.21 187.74 13.06 o
-2 11 1 175.05 189.42 20.02 o
2 9 1 174.49 189.79 13.18 o
0 0 2 5090.47 5634.47 25.35 o
-1 1 2 218.13 233.80 7.83 o
0 1 2 223.86 229.98 8.68 o
-2 2 2 24.74 64.19 8.05 o
0 2 2 18.34 28.68 7.32 o
-3 3 2 3297.59 3508.76 10.27 o
-2 3 2 94.17 98.02 8.42 o
-3 2 2 92.58 100.58 6.10 o
-1 3 2 68.41 82.42 8.42 o
1 2 2 69.12 72.77 7.08 o
0 3 2 2895.28 2965.32 10.94 o
-4 4 2 45.67 46.15 6.84 o
-3 4 2 50.07 48.33 7.20 o
-4 3 2 51.63 48.33 6.10 o
-2 4 2 1717.67 1459.55 9.59 o
2 2 2 1689.01 1574.40 7.87 o
-1 4 2 34.56 40.16 7.20 o
1 3 2 33.52 38.69 7.32 o
0 4 2 97.56 90.30 8.18 o
-5 5 2 96.67 90.43 7.32 o
-4 5 2 4793.81 4776.84 11.81 o
-5 4 2 4826.71 4773.26 10.31 o
-3 5 2 53.61 59.21 7.94 o
-5 3 2 52.37 45.78 6.84 o
-2 5 2 108.23 100.56 7.57 o
2 3 2 108.82 113.25 7.44 o
-1 5 2 4970.74 4941.95 12.41 o
1 4 2 4991.45 4862.94 12.41 o
0 5 2 46.87 53.59 7.57 o
-6 6 2 16.54 29.16 7.93 o
-5 6 2 84.59 74.56 7.81 o
-6 5 2 84.81 90.06 7.32 o
-4 6 2 96.16 103.67 9.04 o
-6 4 2 94.71 91.09 6.96 o
-3 6 2 283.67 266.12 8.92 o
3 3 2 272.70 290.81 7.82 o
-2 6 2 170.06 160.61 7.81 o
2 4 2 172.53 167.08 8.05 o
-1 6 2 40.99 37.11 8.67 o
1 5 2 41.67 44.19 8.91 o
0 6 2 13.32 26.72 8.05 o
-7 7 2 30.38 36.49 9.40 o
-6 7 2 104.28 96.41 9.15 o
-7 6 2 102.00 103.61 7.93 o
-5 7 2 3204.84 3219.21 11.43 o
-7 5 2 3211.99 3186.26 9.96 o
-4 7 2 28.07 30.02 9.52 o
-7 4 2 28.31 32.10 7.20 o
-3 7 2 30.94 30.14 8.05 o
3 4 2 29.80 38.32 8.05 o
-2 7 2 2975.24 2922.44 10.96 o
2 5 2 2981.69 2839.72 10.71 o
-1 7 2 52.45 50.41 7.93 o
1 6 2 54.49 55.54 8.79 o
0 7 2 65.80 66.14 8.91 o
-8 8 2 35.37 34.78 10.25 o
-7 8 2 403.48 427.85 9.89 o
-8 7 2 406.00 410.13 9.65 o
-6 8 2 37.60 35.39 11.59 o
-8 6 2 37.44 44.17 8.05 o
-5 8 2 75.67 64.43 10.01 o
-8 5 2 77.22 79.56 7.81 o
-4 8 2 1609.82 1612.14 11.27 o
4 4 2 1596.41 1659.05 9.19 o
-3 8 2 40.23 37.10 8.91 o
3 5 2 38.55 30.03 9.03 o
-2 8 2 20.76 22.33 9.64 <
2 6 2 21.11 23.55 9.89 <
-1 8 2 410.28 419.52 9.28 o
1 7 2 416.47 426.72 9.53 o
0 8 2 63.76 63.33 9.40 o
-9 9 2 31.11 40.64 10.50 o
-8 9 2 81.45 82.13 10.74 o
-9 8 2 84.36 84.45 10.62 o
-7 9 2 51.25 42.35 10.62 o
-9 7 2 53.03 45.16 9.89 o
-6 9 2 110.26 113.87 11.59 o
-9 6 2 114.17 118.26 9.52 o
-5 9 2 44.94 48.33 11.59 o
-9 5 2 43.83 40.39 10.37 o
-4 9 2 43.65 44.67 10.98 o
4 5 2 45.11 57.97 9.76 o
-3 9 2 100.42 111.80 10.01 o
3 6 2 102.41 101.55 9.89 o
-2 9 2 60.36 68.46 9.52 o
2 7 2 58.55 65.17 10.50 o
-1 9 2 66.41 55.90 10.62 o
1 8 2 63.09 65.78 10.25 o
0 9 2 42.95 47.71 11.23 o
-10 10 2 46.31 40.39 13.55 <
-9 10 2 36.49 38.56 12.08 o
-10 9 2 35.21 39.29 11.35 o
-8 10 2 908.61 893.42 13.32 o
-10 8 2 904.41 920.45 14.55 o
-7 10 2 38.90 51.02 11.72 o
-10 7 2 38.86 41.25 10.37 o
-6 10 2 46.63 34.66 12.45 <
-10 6 2 44.03 47.60 12.20 o
-5 10 2 122.46 120.22 13.67 o
5 5 2 118.02 141.34 10.50 o
-4 10 2 66.57 78.34 12.57 o
4 6 2 69.29 76.15 10.98 o
-3 10 2 81.14 83.10 11.10 o
3 7 2 81.39 76.51 11.23 o
-2 10 2 922.85 922.33 12.22 o
2 8 2 920.81 908.66 12.10 o
-1 10 2 34.14 29.65 11.84 <
1 9 2 35.28 30.63 11.35 <
0 10 2 32.61 25.87 12.57 <
-8 11 2 70.59 60.40 14.15 o
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3 3 10 314.12 318.42 18.68 o
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0 1 11 79.50 73.58 10.13 o
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1 1 11 7.84 19.04 10.01 <
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2 2 11 15.94 20.38 22.82 <
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