# PETN-I unit cell (space group P4¯21c) 58 atoms 4 atom types 0.0 9.491065 xlo xhi 0.0 9.491065 ylo yhi 0.0 6.99123 zlo zhi Masses 1 12.0000 2 1.0080 3 15.9990 4 14.0000 Atoms 1 4 0.863455358E-13 1.732320000 4.630010000 0.892350000 2 3 0.863455358E-13 2.969950000 4.192650000 1.864890000 3 3 0.863455358E-13 1.373230000 3.777920000 0.096380000 4 3 0.863455358E-13 1.320990000 5.707670000 1.097690000 5 2 0.863455358E-13 2.884650000 5.896680000 3.317770000 6 2 0.863455358E-13 3.827980000 6.263410000 2.178970000 7 1 0.863455358E-13 5.909570000 4.291490000 2.540550000 8 4 0.863455358E-13 7.726490000 4.862430000 0.940970000 9 3 0.863455358E-13 6.554310000 5.406520000 1.911000000 10 3 0.863455358E-13 8.126280000 5.645810000 0.107790000 11 3 0.863455358E-13 8.070620000 3.697510000 1.039000000 12 2 0.863455358E-13 6.526620000 3.514030000 3.084250000 13 2 0.863455358E-13 5.500710000 3.475690000 1.894580000 14 1 0.863455358E-13 4.305160000 3.663690000 4.373270000 15 4 0.863455358E-13 4.891690000 1.789930000 5.975440000 16 3 0.863455358E-13 5.388500000 3.060710000 5.142620000 17 3 0.863455358E-13 5.709330000 1.320000000 6.723350000 18 3 0.863455358E-13 3.766570000 1.413750000 5.785210000 19 2 0.863455358E-13 3.859620000 2.802480000 3.723820000 20 2 0.863455358E-13 3.303550000 3.975170000 4.811250000 21 1 0.863455358E-13 5.224790000 5.919230000 4.377750000 22 4 0.863455358E-13 4.644030000 7.696520000 6.100900000 23 3 0.863455358E-13 4.146850000 6.645990000 4.999010000 24 3 0.863455358E-13 3.883440000 7.981690000 7.010630000 25 3 0.863455358E-13 5.786660000 8.025100000 5.996670000 26 2 0.863455358E-13 5.906020000 6.611630000 3.756700000 27 2 0.863455358E-13 6.077870000 5.531160000 4.915880000 28 1 0.863455358E-13 3.552720000 5.288480000 2.602930000 29 1 0.863455358E-13 4.757460000 4.786420000 3.446050000 30 1 0.863455358E-13 10.623310000 10.011360000 7.901960000 31 4 0.863455358E-13 12.340670000 9.278570000 9.658210000 32 3 0.863455358E-13 11.173160000 8.908900000 8.591070000 33 3 0.863455358E-13 12.634410000 8.404450000 10.434380000 34 3 0.863455358E-13 12.808850000 10.398130000 9.459970000 35 2 0.863455358E-13 11.336750000 10.607430000 7.235710000 36 2 0.863455358E-13 10.314820000 10.962610000 8.407430000 37 1 0.863455358E-13 8.366600000 8.930150000 7.823850000 38 4 0.863455358E-13 6.680390000 9.584210000 9.655230000 39 3 0.863455358E-13 7.796220000 10.005630000 8.544820000 40 3 0.863455358E-13 6.439700000 10.424020000 10.460020000 41 3 0.863455358E-13 6.239040000 8.465520000 9.442190000 42 2 0.863455358E-13 7.687150000 8.335850000 7.127770000 43 2 0.863455358E-13 8.728770000 7.913540000 8.234250000 44 1 0.863455358E-13 10.045160000 8.333570000 6.100600000 45 4 0.863455358E-13 9.373710000 6.690820000 4.302840000 46 3 0.863455358E-13 8.940460000 7.828420000 5.375480000 47 3 0.863455358E-13 8.526330000 6.420240000 3.522270000 48 3 0.863455358E-13 10.474540000 6.234360000 4.499290000 49 2 0.863455358E-13 10.719930000 7.694230000 6.776840000 50 2 0.863455358E-13 10.913160000 8.873910000 5.574960000 51 1 0.863455358E-13 8.940970000 10.671300000 6.139780000 52 4 0.863455358E-13 9.619090000 12.332990000 4.329510000 53 3 0.863455358E-13 10.055950000 11.263880000 5.506630000 54 3 0.863455358E-13 10.434090000 12.566040000 3.507610000 55 3 0.863455358E-13 8.506740000 12.768990000 4.512780000 56 2 0.863455358E-13 8.359930000 11.424490000 6.758000000 57 2 0.863455358E-13 8.018410000 10.320200000 5.568000000 58 1 0.863455358E-13 9.486900000 9.503450000 6.990810000