P LATTICE,NONEQUIV.ATOMS 3 92 P41212 MODE OF CALC=RELA unit=bohr 10.176175 10.176175 29.853893 90.000000 90.000000 90.000000 ATOM -1: X=0.02330000 Y=0.09940000 Z=0.12490000 MULT= 8 ISPLIT= 8 -1: X=0.40060000 Y=0.52330000 Z=0.37490000 -1: X=0.52330000 Y=0.40060000 Z=0.62510000 -1: X=0.97670000 Y=0.90060000 Z=0.62490000 -1: X=0.09940000 Y=0.02330000 Z=0.87510000 -1: X=0.59940000 Y=0.47670000 Z=0.87490000 -1: X=0.47670000 Y=0.59940000 Z=0.12510000 -1: X=0.90060000 Y=0.97670000 Z=0.37510000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06680000 Y=0.32460000 Z=0.45290000 MULT= 8 ISPLIT= 8 -2: X=0.17540000 Y=0.56680000 Z=0.70290000 -2: X=0.56680000 Y=0.17540000 Z=0.29710000 -2: X=0.93320000 Y=0.67540000 Z=0.95290000 -2: X=0.32460000 Y=0.06680000 Z=0.54710000 -2: X=0.82460000 Y=0.43320000 Z=0.20290000 -2: X=0.43320000 Y=0.82460000 Z=0.79710000 -2: X=0.67540000 Y=0.93320000 Z=0.04710000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30200000 Y=0.30200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.19800000 Y=0.80200000 Z=0.25000000 -3: X=0.80200000 Y=0.19800000 Z=0.75000000 -3: X=0.69800000 Y=0.69800000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.42 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000