#------------------------------------------------------------------------------
#$Date: 2023-10-10 05:21:39 +0300 (Tue, 10 Oct 2023) $
#$Revision: 286867 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022904.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022904
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.548(4)
_cell_angle_beta                 107.416(15)
_cell_angle_gamma                100.462(12)
_cell_length_a                   6.124(3)
_cell_length_b                   7.6014(3)
_cell_length_c                   6.8051(3)
_cell_volume                     291.36(15)
_cod_data_source_file            dk5106II_3.75GPasup6.hkl
_cod_data_source_block           II_3.75GPa
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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 0 259.44 186.37 3.15 o
-1 2 0 134.34 129.19 3.18 o
0 2 0 480.71 476.29 5.33 o
-1 3 0 713.00 717.18 11.71 o
0 3 0 725.87 775.97 12.02 o
0 4 0 2048.50 2113.03 29.05 o
-2 5 0 1.12 0.69 0.37 <
-1 5 0 169.81 175.66 3.95 o
0 5 0 48.78 36.41 1.70 o
1 5 0 90.62 108.17 4.74 o
-2 6 0 211.88 197.72 4.62 o
-1 6 0 382.83 367.14 6.49 o
0 6 0 195.65 172.55 4.11 o
1 6 0 4.45 3.05 0.81 o
-2 7 0 1.76 0.97 0.49 <
-1 7 0 852.80 884.26 11.86 o
0 7 0 1291.35 1250.42 15.44 o
1 7 0 206.70 246.86 8.58 o
-2 8 0 351.35 321.13 6.86 o
-1 8 0 16.42 19.03 1.57 o
0 8 0 20.72 23.70 2.46 o
1 8 0 20.67 19.40 2.48 o
-3 9 0 11.48 16.87 2.25 o
-2 9 0 5.90 7.64 1.12 o
-1 9 0 3.77 5.04 0.96 o
0 9 0 42.06 42.75 3.65 o
1 9 0 1.50 1.95 1.18 <
-2 10 0 117.59 114.33 6.08 o
-1 10 0 57.44 50.16 2.88 o
-1 -9 1 75.39 74.15 3.59 o
0 -9 1 83.82 89.99 3.77 o
1 -9 1 30.24 38.02 2.45 o
2 -9 1 80.82 87.19 3.67 o
-1 -8 1 20.75 17.99 1.63 o
0 -8 1 23.82 21.88 1.76 o
1 -8 1 140.49 139.71 4.39 o
2 -8 1 0.74 1.30 0.64 <
-1 -7 1 23.84 23.97 1.76 o
0 -7 1 0.21 1.30 0.57 <
2 -7 1 5.18 5.06 0.89 o
-1 -6 1 1019.88 952.30 12.54 o
0 -6 1 23.71 24.91 1.58 o
1 -6 1 28.01 27.44 1.69 o
2 -6 1 462.07 479.07 8.07 o
-1 -5 1 160.36 154.49 3.76 o
0 -5 1 142.71 132.08 3.40 o
1 -5 1 444.08 457.05 7.06 o
2 -5 1 303.75 256.16 4.99 o
-1 -4 1 1.64 1.36 0.34 o
0 -4 1 0.15 2.99 0.46 o
1 -4 1 1304.82 1711.68 25.36 o
-1 -3 1 180.51 183.95 5.12 o
0 -3 1 169.41 211.04 3.57 o
1 -3 1 1070.65 1343.38 19.31 o
0 -2 1 180.45 133.04 3.34 o
0 -1 1 1.79 4.74 0.30 o
-1 2 1 2154.10 1996.24 17.86 o
0 2 1 989.38 920.33 8.88 o
-1 3 1 15.41 8.29 0.63 o
0 3 1 987.00 1155.88 11.60 o
-1 4 1 940.91 1070.24 16.66 o
0 4 1 325.99 337.57 5.07 o
-2 5 1 1680.71 1720.47 17.99 o
-1 5 1 678.08 696.62 8.91 o
0 5 1 91.76 85.42 2.52 o
-2 6 1 186.64 197.01 4.47 o
-1 6 1 43.84 46.74 2.78 o
0 6 1 68.27 67.46 2.48 o
-2 7 1 0.21 0.53 0.46 <
-1 7 1 102.29 89.16 4.31 o
0 7 1 23.87 24.46 1.62 o
-2 8 1 72.58 69.79 2.93 o
-1 8 1 144.86 147.87 4.21 o
0 8 1 79.07 66.09 2.86 o
-3 9 1 202.38 235.45 8.83 o
-2 9 1 198.81 211.31 5.52 o
-1 9 1 411.86 406.22 7.93 o
0 9 1 78.74 78.73 3.27 o
-3 10 1 83.80 80.51 3.52 o
-2 10 1 54.75 58.63 2.97 o
-1 10 1 38.70 46.76 2.71 o
0 10 1 277.45 286.65 7.11 o
-1 -9 2 76.46 76.73 3.56 o
0 -9 2 5.92 6.26 1.13 o
1 -9 2 157.84 156.91 5.01 o
2 -9 2 134.41 144.26 4.86 o
-1 -8 2 106.21 99.89 3.86 o
0 -8 2 95.20 104.02 3.86 o
1 -8 2 378.86 398.28 8.03 o
2 -8 2 72.68 82.36 3.52 o
-1 -7 2 113.25 127.80 4.08 o
0 -7 2 845.39 905.00 12.57 o
1 -7 2 312.27 309.42 9.22 o
2 -7 2 115.14 124.39 4.02 o
-1 -6 2 344.70 349.83 9.60 o
0 -6 2 458.23 498.07 8.14 o
1 -6 2 81.88 85.77 3.09 o
2 -6 2 13.06 12.34 1.68 o
-1 -5 2 67.73 69.58 2.55 o
0 -5 2 4.33 3.30 0.88 o
1 -5 2 558.01 574.30 8.61 o
-1 -4 2 544.14 477.36 6.91 o
0 -4 2 1.04 1.64 0.41 o
1 -4 2 2590.92 2886.13 39.22 o
-1 -3 2 849.29 923.32 10.33 o
0 -3 2 38.89 30.11 1.29 o
-1 -2 2 271.95 306.69 4.31 o
0 -2 2 220.40 215.86 3.38 o
0 -1 2 1702.03 1685.36 15.19 o
-1 2 2 441.45 630.96 8.96 o
0 2 2 0.76 1.74 0.32 o
-1 3 2 2.93 1.00 0.32 o
-1 4 2 451.88 374.33 5.30 o
0 4 2 0.77 3.41 0.66 o
-2 5 2 47.99 40.86 2.31 o
-1 5 2 242.87 221.23 4.07 o
0 5 2 2.36 3.42 0.53 o
-2 6 2 9.94 11.33 1.02 o
-1 6 2 3.14 2.88 0.56 o
0 6 2 19.22 18.84 1.28 o
-3 7 2 71.28 73.61 4.08 o
-2 7 2 144.61 154.16 4.00 o
-1 7 2 423.71 389.31 6.68 o
0 7 2 185.96 186.30 4.42 o
-3 8 2 1.80 3.69 1.04 o
-2 8 2 3.52 5.69 0.87 o
-1 8 2 62.83 71.27 2.82 o
0 8 2 6.72 6.93 0.96 o
-3 9 2 22.04 28.44 2.70 o
-2 9 2 1.59 5.07 0.90 o
-1 9 2 6.07 6.55 1.02 o
0 9 2 55.05 53.79 3.84 o
-3 10 2 30.68 45.25 3.76 o
-2 10 2 1.14 1.57 0.64 <
-1 10 2 9.46 10.40 1.77 o
0 10 2 155.04 187.62 8.03 o
-1 -9 3 124.43 141.36 7.30 o
0 -9 3 252.94 253.28 9.53 o
1 -9 3 123.35 140.71 4.96 o
2 -9 3 2.57 5.58 1.41 o
-1 -8 3 8.40 7.88 1.19 o
0 -8 3 10.98 7.86 1.61 o
1 -8 3 32.52 31.58 3.10 o
2 -8 3 19.01 18.29 1.65 o
-1 -7 3 4.31 7.00 1.39 o
0 -7 3 120.56 109.97 3.84 o
1 -7 3 401.59 355.82 7.29 o
2 -7 3 46.30 45.12 2.43 o
-1 -6 3 34.54 36.40 2.00 o
0 -6 3 50.00 49.77 2.37 o
1 -6 3 819.53 893.08 12.43 o
-1 -5 3 1456.43 1512.50 16.87 o
0 -5 3 611.35 637.10 9.18 o
1 -5 3 44.02 38.64 1.94 o
-1 -4 3 26.00 32.05 1.56 o
0 -4 3 228.36 204.40 4.25 o
1 -4 3 18.28 25.67 1.43 o
-1 -3 3 1954.12 1900.25 18.64 o
0 -3 3 401.06 434.97 6.09 o
1 -3 3 12.35 17.73 1.44 o
-1 -2 3 451.97 401.84 5.23 o
0 -2 3 1983.14 2166.07 20.17 o
-1 -1 3 1082.42 1053.68 14.43 o
0 -1 3 151.39 198.32 2.88 o
-1 0 3 387.92 560.52 7.60 o
0 2 3 1759.07 2025.73 25.30 o
-2 3 3 135.20 159.21 4.03 o
-1 3 3 180.29 188.29 2.78 o
0 3 3 0.38 0.70 0.28 <
-2 4 3 167.49 167.47 4.53 o
-1 4 3 540.14 558.71 6.65 o
0 4 3 878.92 879.15 13.68 o
-2 5 3 1476.08 1379.95 20.24 o
-1 5 3 175.44 188.24 3.59 o
0 5 3 208.02 180.02 5.09 o
-3 6 3 87.87 75.81 3.72 o
-2 6 3 486.38 456.23 6.80 o
-1 6 3 50.26 46.99 1.88 o
0 6 3 47.19 44.19 2.74 o
-3 7 3 198.76 191.25 6.43 o
-2 7 3 92.92 74.91 2.56 o
-1 7 3 113.54 133.67 3.50 o
0 7 3 29.51 25.22 2.23 o
-3 8 3 3.49 7.51 1.35 o
-2 8 3 323.93 316.61 8.71 o
-1 8 3 180.27 200.08 6.60 o
0 8 3 113.56 111.60 5.09 o
-3 9 3 186.34 188.51 7.00 o
-2 9 3 51.01 51.84 2.45 o
-1 9 3 179.71 194.12 7.14 o
0 9 3 80.91 85.29 4.74 o
-3 10 3 23.92 25.79 2.60 o
-2 10 3 0.29 1.24 0.57 <
-1 10 3 4.77 12.20 1.30 o
0 10 3 61.20 76.55 4.85 o
0 -9 4 303.42 296.83 7.41 o
1 -9 4 124.63 138.95 5.00 o
-1 -8 4 21.57 21.85 1.91 o
0 -8 4 225.44 195.61 5.56 o
1 -8 4 14.23 15.24 1.62 o
2 -8 4 56.23 61.96 3.01 o
0 -7 4 0.31 0.86 0.58 <
1 -7 4 3.81 2.24 0.69 o
2 -7 4 26.83 24.10 1.75 o
-1 -6 4 1009.93 970.34 12.94 o
0 -6 4 11.76 14.43 1.30 o
1 -6 4 9.31 8.54 1.43 o
-1 -5 4 6.23 3.84 0.70 o
0 -5 4 94.23 100.33 3.17 o
1 -5 4 33.35 32.00 1.78 o
-1 -4 4 28.03 24.20 1.40 o
0 -4 4 155.14 161.68 3.76 o
1 -4 4 105.49 114.99 3.18 o
-1 -3 4 62.24 69.16 2.13 o
1 -3 4 680.72 537.69 9.81 o
-1 -2 4 721.80 711.49 8.09 o
0 -2 4 154.11 167.15 3.13 o
-1 -1 4 12.58 9.57 0.78 o
0 -1 4 141.91 126.67 3.17 o
-1 0 4 233.02 181.05 3.19 o
0 0 4 217.58 218.09 3.77 o
0 2 4 260.04 284.62 4.80 o
-2 3 4 98.25 94.71 2.57 o
-1 3 4 65.13 63.50 1.72 o
0 3 4 457.42 446.37 7.23 o
-2 4 4 565.21 583.35 9.61 o
-1 4 4 115.26 124.35 2.37 o
0 4 4 40.64 47.15 2.09 o
-3 5 4 69.43 71.06 3.13 o
-2 5 4 187.60 197.60 5.03 o
-3 6 4 82.52 87.05 3.68 o
-2 6 4 0.13 0.45 0.44 <
-1 6 4 142.94 148.98 3.29 o
0 6 4 94.23 100.43 3.85 o
-3 7 4 213.36 205.77 6.25 o
-2 7 4 143.54 153.68 5.13 o
-1 7 4 175.29 185.70 4.06 o
0 7 4 77.11 72.13 3.63 o
-3 8 4 38.19 33.90 2.59 o
-2 8 4 30.98 31.06 1.69 o
-1 8 4 139.20 131.13 5.08 o
0 8 4 14.94 11.12 1.55 o
-3 9 4 188.49 184.12 6.37 o
-2 9 4 0.15 0.35 0.43 <
-1 9 4 0.96 3.22 0.98 o
0 9 4 35.76 38.68 3.12 o
-3 10 4 254.61 263.05 8.21 o
-2 10 4 4.95 4.28 0.80 o
-1 10 4 11.26 14.79 2.05 o
-3 11 4 54.93 63.87 4.08 o
-2 11 4 38.74 35.56 2.99 o
-2 -8 5 113.29 109.47 6.12 o
-1 -8 5 0.75 0.66 0.52 <
0 -8 5 0.55 1.78 0.71 <
1 -8 5 116.97 118.53 4.31 o
2 -8 5 25.34 33.10 2.93 o
-2 -7 5 242.76 229.63 8.36 o
-1 -7 5 120.86 123.89 4.18 o
0 -7 5 133.16 141.82 4.45 o
1 -7 5 194.00 184.59 7.28 o
2 -7 5 311.96 230.32 7.74 o
-2 -6 5 101.86 95.13 4.93 o
-1 -6 5 260.91 294.67 8.90 o
0 -6 5 112.28 117.16 5.39 o
1 -6 5 485.35 489.39 8.39 o
-2 -5 5 5.61 5.69 1.10 o
-1 -5 5 125.42 144.73 3.90 o
0 -5 5 465.48 451.96 7.49 o
1 -5 5 83.32 75.11 3.85 o
-2 -4 5 451.85 451.32 10.15 o
-1 -4 5 1341.17 1405.55 21.81 o
0 -4 5 29.89 34.80 1.76 o
1 -4 5 323.57 319.51 7.81 o
-2 -3 5 15.88 16.19 1.48 o
-1 -3 5 592.21 595.42 7.79 o
0 -3 5 287.50 295.69 4.90 o
1 -3 5 159.62 137.55 4.36 o
-2 -2 5 4.84 5.29 0.76 o
-1 -2 5 338.83 369.86 5.19 o
0 -2 5 296.64 274.79 6.05 o
-2 -1 5 1.18 1.25 0.39 o
-1 -1 5 25.68 29.12 1.00 o
0 -1 5 123.07 112.61 3.11 o
-2 0 5 572.88 540.21 8.22 o
0 0 5 82.63 74.30 2.02 o
0 2 5 140.12 149.93 2.84 o
-2 3 5 153.54 153.65 2.92 o
0 3 5 232.55 245.60 4.58 o
-3 4 5 3.61 5.06 0.72 o
-2 4 5 218.95 227.67 4.51 o
-1 4 5 495.03 414.47 6.55 o
0 4 5 0.19 1.05 0.37 <
-1 5 5 56.90 63.49 2.46 o
0 5 5 332.12 320.87 6.66 o
-3 6 5 8.44 5.91 0.87 o
-2 6 5 23.46 23.96 1.69 o
-1 6 5 11.00 9.96 1.18 o
0 6 5 0.02 2.18 0.67 o
-3 7 5 14.02 11.74 1.35 o
-2 7 5 42.10 43.50 2.50 o
-1 7 5 141.39 158.07 5.19 o
0 7 5 29.10 31.61 2.23 o
-3 8 5 2.99 1.98 0.75 <
-2 8 5 3.95 3.81 0.62 o
-1 8 5 203.83 247.00 7.20 o
0 8 5 53.88 64.29 3.56 o
-3 9 5 1.38 1.24 0.66 <
-2 9 5 13.80 17.74 1.30 o
-3 10 5 0.31 0.14 0.52 <
-2 -8 6 112.18 104.35 4.14 o
-1 -8 6 75.38 72.65 3.44 o
0 -8 6 1.04 0.53 0.94 <
1 -8 6 17.13 15.76 1.61 o
-2 -7 6 58.03 59.50 4.11 o
-1 -7 6 65.13 71.61 3.23 o
0 -7 6 2.52 2.97 0.81 o
1 -7 6 72.63 66.94 2.99 o
-2 -6 6 310.64 309.03 6.53 o
-1 -6 6 29.38 31.80 2.00 o
0 -6 6 9.90 10.48 1.22 o
1 -6 6 115.56 99.11 3.45 o
-2 -5 6 21.49 17.33 1.96 o
-1 -5 6 168.37 156.88 4.15 o
0 -5 6 162.77 164.56 4.22 o
1 -5 6 52.83 44.89 2.86 o
-2 -4 6 668.86 671.37 13.18 o
-1 -4 6 36.21 32.76 1.68 o
0 -4 6 0.24 0.88 0.44 <
1 -4 6 747.58 671.98 12.73 o
-2 -3 6 313.62 295.38 7.21 o
-1 -3 6 12.12 15.01 1.02 o
0 -3 6 129.26 137.38 3.20 o
1 -3 6 57.07 41.37 2.36 o
-2 -2 6 691.80 650.10 11.22 o
-1 -2 6 4.38 3.27 0.46 o
-2 -1 6 237.36 261.74 5.47 o
-1 -1 6 1390.88 1423.59 13.52 o
0 -1 6 6.32 9.13 0.86 o
-2 0 6 180.95 155.39 3.26 o
0 3 6 109.07 108.05 2.37 o
-3 4 6 17.90 17.19 1.03 o
0 4 6 49.95 52.83 1.90 o
-3 5 6 163.25 161.43 4.09 o
0 5 6 31.25 31.22 1.66 o
-3 6 6 1.18 1.99 0.56 o
0 6 6 14.44 21.44 1.64 o
-4 7 6 117.60 113.66 4.14 o
-3 7 6 212.64 223.60 5.79 o
-4 8 6 3.37 1.55 0.67 <
-3 8 6 16.75 16.59 1.62 o
-1 -8 7 59.64 60.24 3.11 o
0 -8 7 141.20 144.24 4.92 o
-2 -7 7 379.53 361.10 7.65 o
-1 -7 7 51.60 49.94 2.68 o
0 -7 7 70.94 76.01 3.29 o
1 -7 7 58.96 45.26 2.39 o
-2 -6 7 0.70 1.33 0.84 <
-1 -6 7 45.98 44.80 2.34 o
0 -6 7 198.12 182.72 4.75 o
1 -6 7 112.87 103.96 4.74 o
-2 -5 7 15.86 14.71 1.86 o
-1 -5 7 35.12 31.37 1.81 o
0 -5 7 157.36 155.42 4.03 o
1 -5 7 25.43 27.15 2.33 o
-2 -4 7 279.20 285.85 7.93 o
-1 -4 7 289.03 273.39 5.20 o
0 -4 7 65.43 62.28 2.27 o
-2 -3 7 103.55 105.61 4.16 o
-1 -3 7 6.52 11.52 1.39 o
0 -3 7 26.65 28.01 2.03 o
1 -3 7 105.77 86.87 3.46 o
-2 -2 7 4.59 5.75 0.87 o
-1 -2 7 13.04 14.48 0.88 o
0 -2 7 153.87 148.63 4.31 o
0 -1 7 169.37 154.32 3.85 o
-2 0 7 28.16 30.85 1.17 o
0 0 7 238.14 231.47 4.23 o
-4 6 7 36.21 40.34 1.99 o
-2 -7 8 20.37 17.09 2.35 o
-1 -7 8 8.46 7.74 1.57 o
0 -7 8 15.93 12.80 1.36 o
1 -7 8 0.10 0.05 0.63 <
-2 -6 8 38.99 40.00 3.32 o
-1 -6 8 93.31 111.34 3.78 o
0 -6 8 118.73 113.91 5.32 o
1 -6 8 341.23 303.82 8.71 o
-2 -5 8 86.53 91.83 4.67 o
-1 -5 8 25.99 26.86 2.31 o
0 -5 8 214.22 228.21 7.09 o
1 -5 8 55.84 51.53 3.08 o
-2 -4 8 132.84 129.86 5.09 o
-1 -4 8 9.59 11.07 0.98 o
0 -4 8 108.29 108.08 4.28 o
1 -4 8 20.04 14.96 1.53 o
-3 -3 8 134.40 150.06 5.24 o
-2 -3 8 0.23 0.64 0.51 <
-1 -3 8 30.52 29.97 1.43 o
0 -3 8 148.37 150.86 4.69 o
1 -3 8 155.85 129.11 4.28 o
-3 -2 8 252.61 251.74 6.44 o
-2 -2 8 120.82 112.26 3.67 o
-1 -2 8 441.43 433.75 8.19 o
0 -2 8 221.73 215.85 5.21 o
-2 -1 8 190.30 186.91 4.20 o
0 -1 8 7.32 9.03 0.83 o
-3 0 8 41.69 42.65 1.72 o
-2 -7 9 9.94 6.90 1.50 o
-1 -7 9 10.61 10.49 1.30 o
0 -7 9 82.96 74.06 3.11 o
1 -7 9 0.05 0.35 0.66 <
-2 -6 9 0.51 1.00 0.74 <
-1 -6 9 3.73 4.18 0.80 o
0 -6 9 0.15 1.01 0.74 <
1 -6 9 0.75 1.16 0.77 <
-3 -5 9 23.15 26.12 2.52 o
-2 -5 9 4.69 3.96 1.10 o
-1 -5 9 102.15 91.03 3.04 o
0 -5 9 34.78 37.40 2.70 o
1 -5 9 19.68 18.85 1.87 o
-3 -4 9 10.57 9.73 1.47 o
-2 -4 9 393.33 423.35 9.85 o
-1 -4 9 115.34 108.56 3.06 o
0 -4 9 7.44 7.26 1.16 o
-3 -3 9 47.97 49.93 2.88 o
-2 -3 9 0.01 0.45 0.50 <
-1 -3 9 19.86 23.00 1.73 o
0 -3 9 11.20 10.78 1.22 o
-3 -2 9 20.27 30.26 2.03 o
-3 -1 9 1.36 3.24 0.56 o
-1 -7 10 0.69 1.23 0.61 <
-2 -6 10 103.76 126.17 5.97 o
-1 -6 10 10.78 11.58 1.72 o
-3 -5 10 0.87 1.30 0.77 <
-2 -5 10 15.87 15.08 1.88 o
-3 -4 10 57.55 76.10 3.87 o
-2 -4 10 8.09 8.12 1.21 o