Ca122 P LATTICE,NONEQUIV.ATOMS: 947_Pmmm MODE OF CALC=RELA unit=bohr 10.347832 10.347832 22.166496 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.75000000 -1: X=0.25000000 Y=0.25000000 Z=0.75000000 -1: X=0.75000000 Y=0.75000000 Z=0.25000000 -1: X=0.75000000 Y=0.25000000 Z=0.25000000 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 -1: X=0.75000000 Y=0.25000000 Z=0.75000000 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 Fe NPT= 781 R0=0.00010000 RMT= 2.36 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.36650000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.63350000 As NPT= 781 R0=0.00010000 RMT= 2.09 Z: 33.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.36650000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.63350000 As NPT= 781 R0=0.00010000 RMT= 2.09 Z: 33.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.86650000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.13350000 As NPT= 781 R0=0.00010000 RMT= 2.09 Z: 33.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.86650000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.50000000 Z=0.13350000 As NPT= 781 R0=0.00010000 RMT= 2.09 Z: 33.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 20.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 20.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 20.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ca NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 20.0 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 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 6 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 7 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 8