P LATTICE,NONEQUIV.ATOMS 15 4 P21 MODE OF CALC=RELA unit=bohr 21.832006 16.192874 10.923562 90.000000 90.000000109.975000 ATOM -1: X=0.24720000 Y=0.66450000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.75280000 Y=0.33550000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.84 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 -2: X=0.47360000 Y=0.31230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.52640000 Y=0.68770000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.84 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=0.61400000 Y=0.01550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.38600000 Y=0.98450000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.15 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30620000 Y=0.25610000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.69380000 Y=0.74390000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.50180000 Y=0.18180000 Z=0.01990000 MULT= 2 ISPLIT= 8 -5: X=0.49820000 Y=0.81820000 Z=0.51990000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.50180000 Y=0.18180000 Z=0.48010000 MULT= 2 ISPLIT= 8 -6: X=0.49820000 Y=0.81820000 Z=0.98010000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -7: X=0.16850000 Y=0.25440000 Z=0.81240000 MULT= 2 ISPLIT= 8 -7: X=0.83150000 Y=0.74560000 Z=0.31240000 Te NPT= 781 R0=.000010000 RMT= 1.84 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 -8: X=0.13870000 Y=0.00590000 Z=0.31530000 MULT= 2 ISPLIT= 8 -8: X=0.86130000 Y=0.99410000 Z=0.81530000 Ca NPT= 781 R0=.000050000 RMT= 2.15 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.94510000 Y=0.29960000 Z=0.30550000 MULT= 2 ISPLIT= 8 -9: X=0.05490000 Y=0.70040000 Z=0.80550000 Ca NPT= 781 R0=.000050000 RMT= 2.15 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24820000 Y=0.84010000 Z=0.06250000 MULT= 2 ISPLIT= 8 -10: X=0.75180000 Y=0.15990000 Z=0.56250000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -11: X=0.79190000 Y=0.24060000 Z=0.01950000 MULT= 2 ISPLIT= 8 -11: X=0.20810000 Y=0.75940000 Z=0.51950000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -12: X=0.09180000 Y=0.53330000 Z=0.14770000 MULT= 2 ISPLIT= 8 -12: X=0.90820000 Y=0.46670000 Z=0.64770000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -13: X=0.05380000 Y=0.21090000 Z=0.57440000 MULT= 2 ISPLIT= 8 -13: X=0.94620000 Y=0.78910000 Z=0.07440000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -14: X=0.05180000 Y=0.16280000 Z=0.04250000 MULT= 2 ISPLIT= 8 -14: X=0.94820000 Y=0.83720000 Z=0.54250000 O NPT= 781 R0=.000100000 RMT= 1.59 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 -15: X=0.20930000 Y=0.06830000 Z=0.74010000 MULT= 2 ISPLIT= 8 -15: X=0.79070000 Y=0.93170000 Z=0.24010000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000