1# TITLE *YBa2Cu3O7 yttrium barium cuprate 2# SPCGRP Pmmm orthorhombic (perovskite) 3# Reference: Bednorz J G, Müller K A 1986 Z. Phys. B 64 189 4# 5# Physical parameters: 6# sigma_coh 66.06 coherent scattering cross section (single atom) in [barn] 7# sigma_inc 2.105 incoherent scattering cross section (single atom)in [barn] 8# sigma_abs 14.82 absorption scattering cross section (single atom) in [barn] 9# density 6.3 in [g/cm^3] 10# weight 666.1 in [g/mol] (single atom) 11# multiplicity 1 in [atoms/unit cell] 12# Vc 173.28 volume of unit cell in [A^3] 13# lattice_a 3.8186 lattice parameter a in [Angs] 14# lattice_b 3.886 lattice parameter b in [Angs] 15# lattice_c 11.6777 lattice parameter c in [Angs] 16# 17# Format parameters: Crystallographica format 18# column_j 4 multiplicity 'j' 19# column_d 5 d-spacing 'd' in [Angs] 20# column_F2 7 norm of scattering factor |F|^2 in [fm^2] 21# column_h 1 22# column_k 2 23# column_l 3 24# 25# h k l Mult. d-space 2Theta F-squared 26 0 0 1 2 11.6777 7.57041 76.2348 27 0 0 -1 2 11.6777 7.57041 76.2348 28 0 0 2 2 5.83885 15.1741 397.027 29 0 0 -2 2 5.83885 15.1741 397.027 30 0 0 3 2 3.89257 22.8458 2084.26 31 0 0 -3 2 3.89257 22.8458 2084.26 32 0 1 0 2 3.8843 22.895 2310.15 33 0 -1 0 2 3.8843 22.895 2310.15 34 1 0 0 2 3.8186 23.2944 1590.25 35 -1 0 0 2 3.8186 23.2944 1590.25 36 0 1 -1 4 3.68575 24.1465 79.9977 37 0 -1 1 4 3.68575 24.1465 79.9977 38 0 1 1 4 3.68575 24.1465 79.9976 39 0 -1 -1 4 3.68575 24.1465 79.9976 40 1 0 1 4 3.62948 24.5266 21.5105 41 1 0 -1 4 3.62948 24.5266 21.5105 42 -1 0 1 4 3.62948 24.5266 21.5105 43 -1 0 -1 4 3.62948 24.5266 21.5105 44 0 1 2 4 3.23404 27.5814 891.25 45 0 -1 -2 4 3.23404 27.5814 891.25 46 0 1 -2 4 3.23404 27.5814 891.25 47 0 -1 2 4 3.23404 27.5814 891.25 48 1 0 -2 4 3.19583 27.9179 1402.22 49 -1 0 2 4 3.19583 27.9179 1402.22 50 1 0 2 4 3.19583 27.9179 1402.22 51 -1 0 -2 4 3.19583 27.9179 1402.22 52 0 1 3 4 2.74953 32.566 20895.5 53 0 -1 -3 4 2.74953 32.566 20895.5 54 0 1 -3 4 2.74953 32.566 20895.5 55 0 -1 3 4 2.74953 32.566 20895.5 56 1 0 3 4 2.72593 32.8559 22705.3 57 1 0 -3 4 2.72593 32.8559 22705.3 58 -1 0 3 4 2.72593 32.8559 22705.3 59 -1 0 -3 4 2.72593 32.8559 22705.3 60 1 1 0 4 2.72309 32.8911 22369.7 61 1 -1 0 4 2.72309 32.8911 22369.7 62 -1 1 0 4 2.72309 32.8911 22369.7 63 -1 -1 0 4 2.72309 32.8911 22369.7 64 1 -1 -1 8 2.65194 33.7997 265.48 65 -1 1 1 8 2.65194 33.7997 265.48 66 1 1 1 8 2.65194 33.7997 265.48 67 1 1 -1 8 2.65194 33.7997 265.48 68 -1 -1 1 8 2.65194 33.7997 265.48 69 -1 -1 -1 8 2.65194 33.7997 265.48 70 1 -1 1 8 2.65194 33.7997 265.479 71 -1 1 -1 8 2.65194 33.7997 265.479 72 1 1 2 8 2.46789 36.4053 613.872 73 1 1 -2 8 2.46789 36.4053 613.872 74 1 -1 -2 8 2.46789 36.4053 613.872 75 -1 1 2 8 2.46789 36.4053 613.872 76 -1 -1 2 8 2.46789 36.4053 613.872 77 -1 -1 -2 8 2.46789 36.4053 613.872 78 1 -1 2 8 2.46789 36.4053 613.871 79 -1 1 -2 8 2.46789 36.4053 613.871 80 1 1 3 8 2.2313 40.4248 4476.12 81 -1 -1 -3 8 2.2313 40.4248 4476.12 82 1 1 -3 8 2.2313 40.4248 4476.11 83 1 -1 3 8 2.2313 40.4248 4476.11 84 1 -1 -3 8 2.2313 40.4248 4476.11 85 -1 1 3 8 2.2313 40.4248 4476.11 86 -1 1 -3 8 2.2313 40.4248 4476.11 87 -1 -1 3 8 2.2313 40.4248 4476.11 88