Sr3Ir2O7-000 P LATTICE,NONEQUIV.ATOMS: 1052_Pcnn MODE OF CALC=RELA unit=ang 10.496417 10.496417 40.057496 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.09736300 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.75000000 Z=0.90263700 -1: X=0.25000000 Y=0.25000000 Z=0.59736300 -1: X=0.75000000 Y=0.75000000 Z=0.40263700 Ir1 NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 77.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.90263700 MULT= 4 ISPLIT= 8 -2: X=0.25000000 Y=0.75000000 Z=0.09736300 -2: X=0.25000000 Y=0.25000000 Z=0.40263700 -2: X=0.75000000 Y=0.75000000 Z=0.59736300 Ir2 NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 77.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.50000000 -3: X=0.25000000 Y=0.25000000 Z=0.00000000 -3: X=0.75000000 Y=0.75000000 Z=0.00000000 Sr3 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 38.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.68760400 MULT= 4 ISPLIT= 8 -4: X=0.25000000 Y=0.75000000 Z=0.31239600 -4: X=0.25000000 Y=0.25000000 Z=0.18760400 -4: X=0.75000000 Y=0.75000000 Z=0.81239600 Sr4 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 38.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75000000 Y=0.25000000 Z=0.31239600 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.75000000 Z=0.68760400 -5: X=0.25000000 Y=0.25000000 Z=0.81239600 -5: X=0.75000000 Y=0.75000000 Z=0.18760400 Sr5 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 38.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.25000000 Y=0.75000000 Z=0.00000000 -6: X=0.25000000 Y=0.25000000 Z=0.50000000 -6: X=0.75000000 Y=0.75000000 Z=0.50000000 O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75000000 Y=0.25000000 Z=0.19422900 MULT= 4 ISPLIT= 8 -7: X=0.25000000 Y=0.75000000 Z=0.80577100 -7: X=0.25000000 Y=0.25000000 Z=0.69422900 -7: X=0.75000000 Y=0.75000000 Z=0.30577100 O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.75000000 Y=0.25000000 Z=0.80577100 MULT= 4 ISPLIT= 8 -8: X=0.25000000 Y=0.75000000 Z=0.19422900 -8: X=0.25000000 Y=0.25000000 Z=0.30577100 -8: X=0.75000000 Y=0.75000000 Z=0.69422900 O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.93820100 Y=0.06179700 Z=0.59674900 MULT= 8 ISPLIT= 8 -9: X=0.06179900 Y=0.93820300 Z=0.40325100 -9: X=0.06179900 Y=0.06179700 Z=0.09674900 -9: X=0.93820100 Y=0.93820300 Z=0.90325100 -9: X=0.43820100 Y=0.56179700 Z=0.40325100 -9: X=0.56179900 Y=0.43820300 Z=0.59674900 -9: X=0.56179900 Y=0.56179700 Z=0.90325100 -9: X=0.43820100 Y=0.43820300 Z=0.09674900 O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.43820100 Y=0.93820300 Z=0.59674900 MULT= 8 ISPLIT= 8 -10: X=0.56179900 Y=0.06179700 Z=0.40325100 -10: X=0.56179900 Y=0.93820300 Z=0.09674900 -10: X=0.43820100 Y=0.06179700 Z=0.90325100 -10: X=0.93820100 Y=0.43820300 Z=0.40325100 -10: X=0.06179900 Y=0.56179700 Z=0.59674900 -10: X=0.06179900 Y=0.43820300 Z=0.90325100 -10: X=0.93820100 Y=0.56179700 Z=0.09674900 O NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0-0.00000000 0 0-1-0.00000000 2 -1 0 0 0.50000000 0-1 0 0.50000000 0 0 1-0.00000000 3 -1 0 0 0.50000000 0 1 0 0.50000000 0 0-1 0.50000000 4 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.50000000 5 1 0 0 0.00000000 0-1 0-0.00000000 0 0-1 0.50000000 6 1 0 0 0.50000000 0-1 0 0.50000000 0 0 1 0.50000000 7 1 0 0 0.50000000 0 1 0 0.50000000 0 0-1 0.00000000 8