P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.559962 23.965885 33.676431 90.000000 90.000000 90.000000 ATOM -1: X=0.47951000 Y=0.47301000 Z=0.34554000 MULT= 4 ISPLIT= 8 -1: X=0.02049000 Y=0.52699000 Z=0.84554000 -1: X=0.97951000 Y=0.02699000 Z=0.65446000 -1: X=0.52049000 Y=0.97301000 Z=0.15446000 Ge NPT= 781 R0=.000050000 RMT= 2.16 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 -2: X=0.26034000 Y=0.43822000 Z=0.01659000 MULT= 4 ISPLIT= 8 -2: X=0.23966000 Y=0.56178000 Z=0.51659000 -2: X=0.76034000 Y=0.06178000 Z=0.98341000 -2: X=0.73966000 Y=0.93822000 Z=0.48341000 Ge NPT= 781 R0=.000050000 RMT= 2.16 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=0.23552000 Y=0.55082000 Z=0.17587000 MULT= 4 ISPLIT= 8 -3: X=0.26448000 Y=0.44918000 Z=0.67587000 -3: X=0.73552000 Y=0.94918000 Z=0.82413000 -3: X=0.76448000 Y=0.05082000 Z=0.32413000 Ge NPT= 781 R0=.000050000 RMT= 2.16 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 -4: X=0.00791000 Y=0.12444000 Z=0.27157000 MULT= 4 ISPLIT= 8 -4: X=0.49209000 Y=0.87556000 Z=0.77157000 -4: X=0.50791000 Y=0.37556000 Z=0.72843000 -4: X=0.99209000 Y=0.62444000 Z=0.22843000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.49802000 Y=0.08641000 Z=0.26263000 MULT= 4 ISPLIT= 8 -5: X=0.00198000 Y=0.91359000 Z=0.76263000 -5: X=0.99802000 Y=0.41359000 Z=0.73737000 -5: X=0.50198000 Y=0.58641000 Z=0.23737000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23808000 Y=0.36668000 Z=0.34206000 MULT= 4 ISPLIT= 8 -6: X=0.26192000 Y=0.63332000 Z=0.84206000 -6: X=0.73808000 Y=0.13332000 Z=0.65794000 -6: X=0.76192000 Y=0.86668000 Z=0.15794000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.22190000 Y=0.13489000 Z=0.65022000 MULT= 4 ISPLIT= 8 -7: X=0.27810000 Y=0.86511000 Z=0.15022000 -7: X=0.72190000 Y=0.36511000 Z=0.34978000 -7: X=0.77810000 Y=0.63489000 Z=0.84978000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01487000 Y=0.12540000 Z=0.03369000 MULT= 4 ISPLIT= 8 -8: X=0.48513000 Y=0.87460000 Z=0.53369000 -8: X=0.51487000 Y=0.37460000 Z=0.96631000 -8: X=0.98513000 Y=0.62540000 Z=0.46631000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50294000 Y=0.09741000 Z=0.05229000 MULT= 4 ISPLIT= 8 -9: X=0.99706000 Y=0.90259000 Z=0.55229000 -9: X=0.00294000 Y=0.40259000 Z=0.94771000 -9: X=0.49706000 Y=0.59741000 Z=0.44771000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.26837000 Y=0.61971000 Z=0.05139000 MULT= 4 ISPLIT= 8 -10: X=0.23163000 Y=0.38029000 Z=0.55139000 -10: X=0.76837000 Y=0.88029000 Z=0.94861000 -10: X=0.73163000 Y=0.11971000 Z=0.44861000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.21867000 Y=0.36905000 Z=0.13979000 MULT= 4 ISPLIT= 8 -11: X=0.28133000 Y=0.63095000 Z=0.63979000 -11: X=0.71867000 Y=0.13095000 Z=0.86021000 -11: X=0.78133000 Y=0.86905000 Z=0.36021000 Se NPT= 781 R0=.000050000 RMT= 2.16 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.02062000 Y=0.00086000 Z=0.15293000 MULT= 4 ISPLIT= 8 -12: X=0.47938000 Y=0.99914000 Z=0.65293000 -12: X=0.52062000 Y=0.49914000 Z=0.84707000 -12: X=0.97938000 Y=0.50086000 Z=0.34707000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.24554000 Y=0.12265000 Z=0.44829000 MULT= 4 ISPLIT= 8 -13: X=0.25446000 Y=0.87735000 Z=0.94829000 -13: X=0.74554000 Y=0.37735000 Z=0.55171000 -13: X=0.75446000 Y=0.62265000 Z=0.05171000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.73195000 Y=0.31225000 Z=0.15306000 MULT= 4 ISPLIT= 8 -14: X=0.76805000 Y=0.68775000 Z=0.65306000 -14: X=0.23195000 Y=0.18775000 Z=0.84694000 -14: X=0.26805000 Y=0.81225000 Z=0.34694000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000