P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 15.886928 15.261428 14.609473 90.000000 90.000000117.030000 ATOM -1: X=0.38960000 Y=0.03780000 Z=0.19560000 MULT= 4 ISPLIT= 8 -1: X=0.61040000 Y=0.96220000 Z=0.80440000 -1: X=0.11040000 Y=0.46220000 Z=0.69560000 -1: X=0.88960000 Y=0.53780000 Z=0.30440000 In NPT= 781 R0=.000010000 RMT= 1.95 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06620000 Y=0.81270000 Z=0.35850000 MULT= 4 ISPLIT= 8 -2: X=0.93380000 Y=0.18730000 Z=0.64150000 -2: X=0.43380000 Y=0.68730000 Z=0.85850000 -2: X=0.56620000 Y=0.31270000 Z=0.14150000 Te NPT= 781 R0=.000010000 RMT= 1.95 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10530000 Y=0.34000000 Z=0.11330000 MULT= 4 ISPLIT= 8 -3: X=0.89470000 Y=0.66000000 Z=0.88670000 -3: X=0.39470000 Y=0.16000000 Z=0.61330000 -3: X=0.60530000 Y=0.84000000 Z=0.38670000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000