#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/08/4000813.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_4000813
loop_
_publ_author_name
'Lafond, A.'
'Rocquefelte, X.'
'Paris, M.'
'Guillot-Deudon, C.'
'Jouenne, V.'
_publ_section_title
;
 Crystal Chemistry and Electronic Structure of the Photovoltaic Buffer
 Layer, (In1-xAlx)2S3
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5168
_journal_paper_doi               10.1021/cm201830e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'In2 S3'
_chemical_formula_sum            'In2 S3'
_chemical_formula_weight         325.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.6205(2)
_cell_length_b                   7.6205(2)
_cell_length_c                   32.3603(7)
_cell_measurement_reflns_used    rre
_cell_measurement_temperature    293
_cell_volume                     1879.23(8)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13728
_diffrn_reflns_theta_full        34.75
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         6.56
_exptl_absorpt_coefficient_mu    10.946
_exptl_absorpt_correction_T_max  0.5186
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    4.605
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       320(70)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.16
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.0206
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.001936I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                1196
_reflns_number_total             1426
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm201830e_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        1879.22(8)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4000813
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -y+1/4,x+3/4,z+1/4
4 y+1/4,-x+1/4,z+3/4
5 -x+1/2,y,-z+1/2
6 x,-y,-z
7 y+1/4,x+3/4,-z+1/4
8 -y+1/4,-x+1/4,-z+3/4
9 -x,-y,-z
10 x+1/2,y,-z+1/2
11 y+3/4,-x+1/4,-z+3/4
12 -y+3/4,x+3/4,-z+1/4
13 x+1/2,-y,z+1/2
14 -x,y,z
15 -y+3/4,-x+1/4,z+3/4
16 y+3/4,x+3/4,z+1/4
17 x+1/2,y+1/2,z+1/2
18 -x,-y+1/2,z
19 -y+3/4,x+1/4,z+3/4
20 y+3/4,-x+3/4,z+1/4
21 -x,y+1/2,-z
22 x+1/2,-y+1/2,-z+1/2
23 y+3/4,x+1/4,-z+3/4
24 -y+3/4,-x+3/4,-z+1/4
25 -x+1/2,-y+1/2,-z+1/2
26 x,y+1/2,-z
27 y+1/4,-x+3/4,-z+1/4
28 -y+1/4,x+1/4,-z+3/4
29 x,-y+1/2,z
30 -x+1/2,y+1/2,z+1/2
31 -y+1/4,-x+3/4,z+1/4
32 y+1/4,x+1/4,z+3/4
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_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
In8coh In 0 0 0 Uani 0.01581(18) 8 1 d
In16hoh In 0 -0.01962(7) 0.332463(13) Uani 0.01531(12) 16 1 d
In8etd In 0 0.25 0.204467(16) Uani 0.01153(12) 8 1 d
S1 S 0 0.5065(2) 0.25086(6) Uani 0.0119(4) 16 1 d
S2 S 0 0.0097(2) 0.07835(6) Uani 0.0141(4) 16 1 d
S3 S 0 0.0220(2) 0.41312(5) Uani 0.0106(3) 16 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In -0.7276 1.3100 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S1 In8coh S1 19_554 4_454 88.49(3)
S1 In8coh S1 19_554 7_445 180.0(5)
S1 In8coh S1 19_554 24_545 91.51(3)
S1 In8coh S2 19_554 . 88.20(5)
S1 In8coh S2 19_554 6_555 91.80(5)
S1 In8coh S1 4_454 7_445 91.51(3)
S1 In8coh S1 4_454 24_545 180.0(5)
S1 In8coh S2 4_454 . 88.20(5)
S1 In8coh S2 4_454 6_555 91.80(5)
S1 In8coh S1 7_445 24_545 88.49(3)
S1 In8coh S2 7_445 . 91.80(5)
S1 In8coh S2 7_445 6_555 88.20(5)
S1 In8coh S2 24_545 . 91.80(5)
S1 In8coh S2 24_545 6_555 88.20(5)
S2 In8coh S2 . 6_555 180.0(5)
S1 In16hoh S2 18_555 3_545 88.50(5)
S1 In16hoh S2 18_555 20_445 88.50(5)
S1 In16hoh S3 18_555 . 170.89(6)
S1 In16hoh S3 18_555 23_455 91.38(5)
S1 In16hoh S3 18_555 8_555 91.38(5)
S2 In16hoh S2 3_545 20_445 92.24(4)
S2 In16hoh S3 3_545 . 97.79(5)
S2 In16hoh S3 3_545 23_455 174.02(4)
S2 In16hoh S3 3_545 8_555 93.73(4)
S2 In16hoh S3 20_445 . 97.79(5)
S2 In16hoh S3 20_445 23_455 93.73(4)
S2 In16hoh S3 20_445 8_555 174.02(4)
S3 In16hoh S3 . 23_455 81.68(5)
S3 In16hoh S3 . 8_555 81.68(5)
S3 In16hoh S3 23_455 8_555 80.29(4)
S1 In8etd S1 . 18_555 104.94(6)
S1 In8etd S3 . 19_454 109.29(3)
S1 In8etd S3 . 4_554 109.29(3)
S1 In8etd S3 18_555 19_454 109.29(3)
S1 In8etd S3 18_555 4_554 109.29(3)
S3 In8etd S3 19_454 4_554 114.32(6)
In8coh S1 In8coh 3_555 20_455 91.50(5)
In8coh S1 In16hoh 3_555 18_555 89.09(5)
In8coh S1 In8etd 3_555 . 123.16(5)
In8coh S1 In16hoh 20_455 18_555 89.09(5)
In8coh S1 In8etd 20_455 . 123.16(5)
In16hoh S1 In8etd 18_555 . 129.71(7)
In8coh S2 In16hoh . 19_454 94.21(6)
In8coh S2 In16hoh . 4_554 94.21(6)
In16hoh S2 In16hoh 19_454 4_554 87.44(6)
In16hoh S3 In16hoh . 23_455 97.50(5)
In16hoh S3 In16hoh . 8_555 97.50(5)
In16hoh S3 In8etd . 3_545 115.91(7)
In16hoh S3 In16hoh 23_455 8_555 99.38(6)
In16hoh S3 In8etd 23_455 3_545 120.86(4)
In16hoh S3 In8etd 8_555 3_545 120.86(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
In8coh S1 19_554 2.6598(11)
In8coh S1 4_454 2.6598(11)
In8coh S1 7_445 2.6598(11)
In8coh S1 24_545 2.6598(11)
In8coh S2 . 2.536(2)
In8coh S2 6_555 2.536(2)
In16hoh S1 18_555 2.6425(18)
In16hoh S2 3_545 2.5401(13)
In16hoh S2 20_445 2.5401(13)
In16hoh S3 . 2.6292(18)
In16hoh S3 23_455 2.6944(12)
In16hoh S3 8_555 2.6944(12)
In8etd S1 . 2.4646(17)
In8etd S1 18_555 2.4646(17)
In8etd S3 19_454 2.4674(18)
In8etd S3 4_554 2.4674(18)
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
_jana_refln_twin_domain
-2 2 0 1096671.88 1085544.75 5758.44 o 1
2 2 0 977696.19 1001194.62 7345.02 o 1
-2 4 0 51386.26 49570.69 519.86 o 1
0 4 0 1689709.88 1635121.88 4865.47 o 1
2 4 0 50972.59 49997.30 768.91 o 1
4 4 0 1069649.12 1060576.25 10517.57 o 1
-6 6 0 162117.52 159192.86 1702.03 o 1
-4 6 0 28789.49 26994.16 438.30 o 1
-2 6 0 366220.97 369700.84 1522.91 o 1
0 6 0 48741.94 48340.34 1050.12 o 1
2 6 0 365867.06 363648.38 3064.34 o 1
4 6 0 28276.28 27647.91 547.09 o 1
6 6 0 164906.92 163656.59 2715.75 o 1
-8 8 0 128172.76 127151.48 1060.44 o 1
-6 8 0 6868.88 6752.54 172.65 o 1
-4 8 0 343997.31 356566.66 4044.07 o 1
-2 8 0 7793.84 8677.71 797.44 o 1
0 8 0 491799.44 458775.28 3654.91 o 1
2 8 0 7654.97 7185.71 526.67 o 1
4 8 0 343152.41 353564.94 1789.64 o 1
6 8 0 6588.95 6534.66 286.61 o 1
8 8 0 128058.58 128833.20 1666.88 o 1
-6 10 0 39434.36 37400.37 680.29 o 1
-4 10 0 14288.54 14625.18 540.48 o 1
0 10 0 20425.20 21909.39 465.97 o 1
2 10 0 78411.04 83004.66 926.96 o 1
4 10 0 13957.10 14434.12 426.89 o 1
6 10 0 40928.69 41553.58 985.36 o 1
-2 12 0 313.84 336.11 199.33 < 1
0 12 0 92396.18 89086.60 1021.24 o 1
2 12 0 295.24 536.54 202.05 o 1
0 3 1 10055.63 10065.06 93.34 o 1
2 3 1 9666.42 9662.83 124.31 o 1
1 4 1 643.58 718.66 44.59 o 1
3 4 1 4445.71 4486.77 153.83 o 1
0 5 1 158.10 277.10 206.40 < 1
2 5 1 61.16 61.46 84.57 < 1
4 5 1 223.44 109.86 157.18 < 1
1 6 1 2320.50 2342.76 137.84 o 1
3 6 1 5684.87 6030.34 172.58 o 1
5 6 1 113.08 28.01 182.47 < 1
0 7 1 7461.41 6622.34 416.34 o 1
2 7 1 6980.82 6837.43 214.43 o 1
4 7 1 4350.13 3958.92 200.90 o 1
6 7 1 4698.24 4526.82 105.21 o 1
1 8 1 0.85 54.12 245.83 < 1
3 8 1 464.02 321.69 215.37 < 1
5 8 1 331.81 101.70 47.86 o 1
7 8 1 951.12 929.43 64.45 o 1
0 9 1 561.08 480.77 86.20 o 1
2 9 1 506.69 412.79 64.72 o 1
4 9 1 522.81 321.15 68.53 o 1
6 9 1 52.50 165.88 73.70 o 1
8 9 1 416.86 373.91 80.22 o 1
1 10 1 1948.55 2072.47 111.75 o 1
3 10 1 3136.38 3072.56 134.58 o 1
5 10 1 538.82 484.58 80.22 o 1
7 10 1 2581.30 2301.87 133.77 o 1
0 11 1 3351.79 3356.68 169.66 o 1
2 11 1 3004.58 3246.07 145.46 o 1
4 11 1 2275.54 2132.53 129.70 o 1
1 12 1 137.51 191.99 104.97 < 1
1 3 2 3848.71 3700.28 58.15 o 1
3 3 2 53.69 -81.31 119.65 < 1
0 4 2 14.10 660.81 294.51 o 1
2 4 2 14.27 8.16 78.32 < 1
1 5 2 17085.95 17550.27 186.96 o 1
3 5 2 6501.39 6335.55 150.27 o 1
5 5 2 14904.39 13404.21 353.06 o 1
0 6 2 23.17 582.77 264.33 o 1
2 6 2 12.47 -197.97 187.91 < 1
4 6 2 37.09 -73.15 115.85 < 1
1 7 2 71.03 -342.91 181.11 < 1
3 7 2 248.69 269.49 183.83 < 1
5 7 2 915.27 1113.25 194.42 o 1
7 7 2 465.00 434.00 75.05 o 1
0 8 2 52.91 1349.91 440.00 o 1
2 8 2 73.98 586.84 280.37 o 1
4 8 2 20.85 290.70 155.82 < 1
6 8 2 60.88 -129.44 52.48 < 1
1 9 2 7617.17 7749.23 153.29 o 1
3 9 2 4111.23 4113.59 110.92 o 1
5 9 2 7055.98 6783.82 135.37 o 1
7 9 2 1158.24 1137.44 81.03 o 1
0 10 2 50.18 182.47 101.98 < 1
2 10 2 22.65 124.00 73.42 < 1
4 10 2 49.14 25.02 84.30 < 1
6 10 2 6.17 105.51 113.40 < 1
1 11 2 20.56 -80.22 81.31 < 1
3 11 2 207.84 460.12 101.16 o 1
5 11 2 61.04 -132.71 104.97 < 1
0 12 2 69.18 254.53 128.63 < 1
2 12 2 102.77 13.05 96.54 < 1
-2 3 3 425131.16 418097.69 1175.69 o 1
0 3 3 28677.12 28787.84 157.16 o 1
2 3 3 414844.31 420428.38 1133.53 o 1
-3 4 3 14142.85 14064.96 243.83 o 1
-1 4 3 47344.02 46933.69 270.35 o 1
1 4 3 48012.28 47195.75 357.22 o 1
3 4 3 14348.09 15362.26 362.43 o 1
-4 5 3 41091.67 38370.80 432.57 o 1
-2 5 3 139117.92 137804.97 604.96 o 1
0 5 3 67056.80 66539.69 524.71 o 1
2 5 3 138620.75 140468.73 876.00 o 1
4 5 3 42212.07 43019.88 565.43 o 1
-5 6 3 54133.72 54506.08 501.08 o 1
-3 6 3 153974.64 154159.89 681.72 o 1
-1 6 3 143409.14 143403.97 755.34 o 1
1 6 3 142528.84 143426.22 881.60 o 1
3 6 3 154343.42 155420.81 1067.85 o 1
5 6 3 53892.89 50532.61 750.32 o 1
-6 7 3 80602.37 80264.79 403.14 o 1
-4 7 3 913.46 951.25 218.64 o 1
-2 7 3 165384.34 164369.92 836.89 o 1
0 7 3 1195.36 1361.02 320.88 o 1
2 7 3 165286.11 165403.02 1221.36 o 1
4 7 3 1016.64 532.69 346.15 < 1
6 7 3 80882.60 83105.17 612.31 o 1
-7 8 3 1072.25 1090.20 77.23 o 1
-5 8 3 13443.78 13180.96 160.69 o 1
-3 8 3 2734.93 2621.64 79.67 o 1
-1 8 3 10448.10 9115.57 491.84 o 1
1 8 3 10875.62 10404.80 426.74 o 1
3 8 3 2853.14 2852.78 431.78 o 1
5 8 3 14307.86 14511.87 272.03 o 1
7 8 3 1147.63 1094.78 126.99 o 1
-8 9 3 7769.44 7259.57 168.32 o 1
-6 9 3 11531.21 11171.97 196.30 o 1
-4 9 3 18433.43 17776.57 255.56 o 1
-2 9 3 23047.49 22521.05 418.35 o 1
0 9 3 25610.17 26148.35 327.49 o 1
2 9 3 23042.71 24409.12 340.31 o 1
4 9 3 19096.57 20775.21 337.25 o 1
6 9 3 11527.36 12198.35 276.23 o 1
8 9 3 8369.20 8219.64 250.37 o 1
-7 10 3 23360.01 21546.67 349.01 o 1
-5 10 3 12826.83 11403.05 312.10 o 1
-3 10 3 35989.94 36879.76 584.85 o 1
-1 10 3 29882.42 30507.97 526.10 o 1
1 10 3 29541.14 31379.50 398.43 o 1
3 10 3 36358.52 37437.14 463.21 o 1
5 10 3 12723.87 12883.32 285.47 o 1
7 10 3 23494.94 21682.69 534.10 o 1
-4 11 3 642.83 592.82 167.51 o 1
-2 11 3 46507.57 47779.04 703.20 o 1
0 11 3 133.27 162.89 110.14 < 1
2 11 3 46489.36 49342.05 545.55 o 1
4 11 3 622.40 615.67 158.81 o 1
-1 12 3 2137.83 2430.54 178.93 o 1
1 12 3 2280.80 1800.06 173.75 o 1
2 2 4 2887.20 2829.41 76.90 o 1
1 3 4 6360.97 6362.04 73.06 o 1
0 4 4 6487.19 6518.39 105.95 o 1
2 4 4 4285.91 4317.82 104.63 o 1
4 4 4 5215.63 5039.27 218.24 o 1
1 5 4 3331.27 3316.53 107.37 o 1
3 5 4 10774.50 11110.36 177.36 o 1
0 6 4 691.89 766.82 205.30 o 1
2 6 4 339.92 92.73 133.52 < 1
4 6 4 866.97 694.21 131.61 o 1
6 6 4 10.88 -56.56 251.27 < 1
1 7 4 7097.80 6604.09 214.16 o 1
3 7 4 1426.57 932.10 202.30 o 1
5 7 4 9161.37 9113.21 249.47 o 1
0 8 4 3945.84 3206.85 430.35 o 1
2 8 4 3155.41 2856.87 295.26 o 1
4 8 4 3487.03 3562.62 77.76 o 1
6 8 4 1130.09 1019.43 62.54 o 1
8 8 4 2475.62 2199.66 129.15 o 1
1 9 4 3011.93 3118.23 109.84 o 1
3 9 4 6142.94 6420.57 131.56 o 1
5 9 4 417.08 388.59 64.99 o 1
7 9 4 5312.84 5329.08 119.07 o 1
0 10 4 8.66 -112.31 92.73 < 1
2 10 4 23.48 137.60 78.59 < 1
4 10 4 4.35 129.44 81.04 < 1
6 10 4 69.62 76.69 100.62 < 1
1 11 4 3390.18 3376.24 122.08 o 1
3 11 4 1226.09 1197.53 110.67 o 1
5 11 4 4030.42 3706.43 142.19 o 1
0 12 4 2275.32 2566.21 177.01 o 1
2 12 4 2051.06 1687.45 114.20 o 1
1 2 5 2704.44 2599.95 58.15 o 1
0 3 5 16966.84 17484.83 128.18 o 1
2 3 5 13427.50 13630.58 123.95 o 1
1 4 5 2368.25 2507.19 64.43 o 1
3 4 5 10234.00 10658.41 156.42 o 1
0 5 5 197.62 436.18 124.82 o 1
2 5 5 309.35 122.64 108.77 < 1
4 5 5 61.49 205.31 112.58 < 1
1 6 5 771.98 916.09 127.80 o 1
3 6 5 4718.68 5040.52 191.90 o 1
5 6 5 161.68 26.65 147.66 < 1
0 7 5 12893.02 11894.82 491.40 o 1
2 7 5 10601.51 10474.97 218.17 o 1
4 7 5 9264.53 9053.99 249.19 o 1
6 7 5 5182.66 5026.61 94.06 o 1
1 8 5 1051.12 650.70 246.63 o 1
3 8 5 3771.05 3720.44 257.45 o 1
5 8 5 1.22 -72.61 48.41 < 1
7 8 5 4080.22 3848.03 96.79 o 1
0 9 5 709.41 696.68 101.16 o 1
2 9 5 960.39 947.65 83.21 o 1
4 9 5 445.01 356.50 67.98 o 1
6 9 5 509.37 404.63 71.52 o 1
8 9 5 104.21 -151.20 81.85 < 1
1 10 5 144.48 74.78 74.51 < 1
3 10 5 1114.98 961.78 104.15 o 1
5 10 5 56.76 -19.58 78.86 < 1
7 10 5 1569.27 1272.56 124.26 o 1
0 11 5 5599.96 6108.65 203.61 o 1
2 11 5 4490.36 4630.09 147.35 o 1
4 11 5 4350.47 4216.94 149.80 o 1
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#BEGIN Loops that were not found in dictionaries:
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.317(6) 1 0 0 0 1 0 0 0 1
2 0.322(4) 0.5 -0.5 3 0.5 -0.5 -3 0.1667 0.1667 0
3 0.361(4) 0.5 0.5 3 -0.5 -0.5 3 0.1667 -0.1667 0
#END Loops that were not found in dictionaries
