R LATTICE,NONEQUIV.ATOMS 14 146 R3 MODE OF CALC=RELA unit=bohr 26.473173 26.473173 17.736965 90.000000 90.000000120.000000 ATOM -1: X=0.40160000 Y=0.99130000 Z=0.17110000 MULT= 3 ISPLIT= 8 -1: X=0.99130000 Y=0.17110000 Z=0.40160000 -1: X=0.17110000 Y=0.40160000 Z=0.99130000 As NPT= 781 R0=.000050000 RMT= 1.66 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=0.47490000 Y=0.88430000 Z=0.70470000 MULT= 3 ISPLIT= 8 -2: X=0.88430000 Y=0.70470000 Z=0.47490000 -2: X=0.70470000 Y=0.47490000 Z=0.88430000 As NPT= 781 R0=.000050000 RMT= 1.66 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=0.21670000 Y=0.04460000 Z=0.81310000 MULT= 3 ISPLIT= 8 -3: X=0.04460000 Y=0.81310000 Z=0.21670000 -3: X=0.81310000 Y=0.21670000 Z=0.04460000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33090000 Y=0.50289000 Z=0.73810000 MULT= 3 ISPLIT= 8 -4: X=0.50289000 Y=0.73810000 Z=0.33090000 -4: X=0.73810000 Y=0.33090000 Z=0.50289000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.67300000 Y=0.85200000 Z=0.07200000 MULT= 3 ISPLIT= 8 -5: X=0.85200000 Y=0.07200000 Z=0.67300000 -5: X=0.07200000 Y=0.67300000 Z=0.85200000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.55900000 Y=0.38700000 Z=0.15200000 MULT= 3 ISPLIT= 8 -6: X=0.38700000 Y=0.15200000 Z=0.55900000 -6: X=0.15200000 Y=0.55900000 Z=0.38700000 Li NPT= 781 R0=.000100000 RMT= 1.57 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.66710000 Y=0.63111000 Z=0.32950000 MULT= 3 ISPLIT= 8 -7: X=0.63111000 Y=0.32950000 Z=0.66710000 -7: X=0.32950000 Y=0.66710000 Z=0.63111000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -8: X=0.62810000 Y=0.96310000 Z=0.92240000 MULT= 3 ISPLIT= 8 -8: X=0.96310000 Y=0.92240000 Z=0.62810000 -8: X=0.92240000 Y=0.62810000 Z=0.96310000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -9: X=0.52560000 Y=0.87369000 Z=0.19690000 MULT= 3 ISPLIT= 8 -9: X=0.87369000 Y=0.19690000 Z=0.52560000 -9: X=0.19690000 Y=0.52560000 Z=0.87369000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -10: X=0.54730000 Y=0.21251000 Z=0.25290000 MULT= 3 ISPLIT= 8 -10: X=0.21251000 Y=0.25290000 Z=0.54730000 -10: X=0.25290000 Y=0.54730000 Z=0.21251000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.24520000 Y=0.91560000 Z=0.96010000 MULT= 3 ISPLIT= 8 -11: X=0.91560000 Y=0.96010000 Z=0.24520000 -11: X=0.96010000 Y=0.24520000 Z=0.91560000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.58110000 Y=0.59160000 Z=0.90200000 MULT= 3 ISPLIT= 8 -12: X=0.59160000 Y=0.90200000 Z=0.58110000 -12: X=0.90200000 Y=0.58110000 Z=0.59160000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.30290000 Y=0.29420000 Z=0.97020000 MULT= 3 ISPLIT= 8 -13: X=0.29420000 Y=0.97020000 Z=0.30290000 -13: X=0.97020000 Y=0.30290000 Z=0.29420000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.37370000 Y=0.02490000 Z=0.70040000 MULT= 3 ISPLIT= 8 -14: X=0.02490000 Y=0.70040000 Z=0.37370000 -14: X=0.70040000 Y=0.37370000 Z=0.02490000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000