P LATTICE,NONEQUIV.ATOMS 6 113 P-421m MODE OF CALC=RELA unit=bohr 14.541443 14.541443 9.388159 90.000000 90.000000 90.000000 ATOM -1: X=0.15960000 Y=0.65960000 Z=0.50200000 MULT= 4 ISPLIT=15 -1: X=0.65960000 Y=0.84040000 Z=0.49800000 -1: X=0.84040000 Y=0.34040000 Z=0.50200000 -1: X=0.34040000 Y=0.15960000 Z=0.49800000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.64000000 Y=0.14000000 Z=0.96000000 MULT= 4 ISPLIT=15 -3: X=0.14000000 Y=0.36000000 Z=0.04000000 -3: X=0.36000000 Y=0.86000000 Z=0.96000000 -3: X=0.86000000 Y=0.64000000 Z=0.04000000 Be NPT= 781 R0=.000100000 RMT= 2.00000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.16300000 MULT= 2 ISPLIT=15 -4: X=0.50000000 Y=0.00000000 Z=0.83700000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.63800000 Y=0.13800000 Z=0.27100000 MULT= 4 ISPLIT=15 -5: X=0.13800000 Y=0.36200000 Z=0.72900000 -5: X=0.36200000 Y=0.86200000 Z=0.27100000 -5: X=0.86200000 Y=0.63800000 Z=0.72900000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.07700000 Y=0.16400000 Z=0.19500000 MULT= 8 ISPLIT=15 -6: X=0.16400000 Y=0.92300000 Z=0.80500000 -6: X=0.57700000 Y=0.33600000 Z=0.80500000 -6: X=0.92300000 Y=0.83600000 Z=0.19500000 -6: X=0.33600000 Y=0.42300000 Z=0.19500000 -6: X=0.83600000 Y=0.07700000 Z=0.80500000 -6: X=0.42300000 Y=0.66400000 Z=0.80500000 -6: X=0.66400000 Y=0.57700000 Z=0.19500000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000