77 Si_2 Ti & Fddd & #70 & oF24 & C54 Ti 7.23371300 -.60000000 -1.06881200 Si 4.45183300 -.60000000 -1.06881200 Si 6.51860800 .60000000 1.06881200 Ti 1.03338700 .60000000 1.06881200 Ti -1.03338700 -.60000000 -1.06881200 Si 3.81526700 .60000000 1.06881200 Si 1.74849200 -.60000000 -1.06881200 Ti 5.16693700 3.00000000 1.06881200 Ti 3.10016300 1.80000000 -1.06881200 Si .31828300 1.80000000 -1.06881200 Si 5.88204200 1.80000000 -1.06881200 Si 2.38505800 3.00000000 1.06881200 Ti 7.23371300 4.20000000 -1.06881200 Si 4.45183300 4.20000000 -1.06881200 Si 6.51860800 5.40000000 1.06881200 Ti 5.16693700 .60000000 5.34406200 Ti 3.10016300 -.60000000 3.20643800 Si .31828300 -.60000000 3.20643800 Si 5.88204200 -.60000000 3.20643800 Si 2.38505800 .60000000 5.34406200 Ti 7.23371300 1.80000000 3.20643800 Si 4.45183300 1.80000000 3.20643800 Si 6.51860800 3.00000000 5.34406200 Ti 7.23371300 -.60000000 7.48168800 Si 4.45183300 -.60000000 7.48168800 Si -.31828300 3.00000000 1.06881200 Ti 1.03338700 5.40000000 1.06881200 Ti -1.03338700 4.20000000 -1.06881200 Si 3.81526700 5.40000000 1.06881200 Si 1.74849200 4.20000000 -1.06881200 Ti 5.16693700 7.80000000 1.06881200 Ti 3.10016300 6.60000000 -1.06881200 Si .31828300 6.60000000 -1.06881200 Si 5.88204200 6.60000000 -1.06881200 Si 2.38505800 7.80000000 1.06881200 Ti 7.23371300 9.00000000 -1.06881200 Si 4.45183300 9.00000000 -1.06881200 Si -.31828300 .60000000 5.34406200 Ti 1.03338700 3.00000000 5.34406200 Ti -1.03338700 1.80000000 3.20643800 Si 3.81526700 3.00000000 5.34406200 Si 1.74849200 1.80000000 3.20643800 Ti 5.16693700 5.40000000 5.34406200 Ti 3.10016300 4.20000000 3.20643800 Si .31828300 4.20000000 3.20643800 Si 5.88204200 4.20000000 3.20643800 Si 2.38505800 5.40000000 5.34406200 Ti 7.23371300 6.60000000 3.20643800 Si 4.45183300 6.60000000 3.20643800 Si 6.51860800 7.80000000 5.34406200 Ti -1.03338700 -.60000000 7.48168800 Si 1.74849200 -.60000000 7.48168800 Ti 3.10016300 1.80000000 7.48168800 Si .31828300 1.80000000 7.48168800 Si 5.88204200 1.80000000 7.48168800 Ti 7.23371300 4.20000000 7.48168800 Si 4.45183300 4.20000000 7.48168800 Si -.31828300 7.80000000 1.06881200 Ti -1.03338700 9.00000000 -1.06881200 Si 1.74849200 9.00000000 -1.06881200 Si -.31828300 5.40000000 5.34406200 Ti 1.03338700 7.80000000 5.34406200 Ti -1.03338700 6.60000000 3.20643800 Si 3.81526700 7.80000000 5.34406200 Si 1.74849200 6.60000000 3.20643800 Ti 3.10016300 9.00000000 3.20643800 Si .31828300 9.00000000 3.20643800 Si 5.88204200 9.00000000 3.20643800 Ti -1.03338700 4.20000000 7.48168800 Si 1.74849200 4.20000000 7.48168800 Ti 3.10016300 6.60000000 7.48168800 Si .31828300 6.60000000 7.48168800 Si 5.88204200 6.60000000 7.48168800 Ti 7.23371300 9.00000000 7.48168800 Si 4.45183300 9.00000000 7.48168800 Ti -1.03338700 9.00000000 7.48168800 Si 1.74849200 9.00000000 7.48168800 **************************************** Primitive vectors a(1) = .00000000 2.40000000 4.27525000 a(2) = 4.13355000 .00000000 4.27525000 a(3) = 4.13355000 2.40000000 .00000000 Volume = 84.82540626 Reciprocal vectors b(1) = -.12096140 .20833333 .11695223 b(2) = .12096140 -.20833333 .11695223 b(3) = .12096140 .20833333 -.11695223 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Ti .12500000 .12499988 .12500000 1.03338700 .60000000 1.06881200 Ti -.12500000 -.12499988 -.12500000 -1.03338700 -.60000000 -1.06881200 Si -.21150010 .46149998 .46150010 3.81526700 .60000000 1.06881200 Si .21150010 -.46149998 -.46150010 -3.81526700 -.60000000 -1.06881200 Si -.46149998 .21150010 .21149998 1.74849200 -.60000000 -1.06881200 Si .46149998 -.21150010 -.21149998 -1.74849200 .60000000 1.06881200