LaFeAsO P 4 RELA 7.625672 7.625672 16.517914 90.000000 90.000000 90.000000 -1 0.75000000 0.25000000 0.50000000 2 -1 0.25000000 0.75000000 0.50000000 Fe NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 0.25000000 0.25000000 0.65120000 2 2 0.75000000 0.75000000 0.34880000 As NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 33.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3 0.75000000 0.25000000 0.00000000 2 3 0.25000000 0.75000000 0.00000000 O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4 0.25000000 0.25000000 0.14154000 2 4 0.75000000 0.75000000 0.85846000 La NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 57.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOM: 1 EQUIV. 1 Fe AT 0.75000 0.25000 0.50000 RMT( 1)=2.00000 AND RMT( 2)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 4.55799 ATOM: 2 As AT 0.7500 -0.2500 0.3488 IS 4.55799 A.U. 2.41198 ANG ATOM: 2 As AT 0.2500 0.2500 0.6512 IS 4.55799 A.U. 2.41198 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 4.55799 A.U. 2.41198 ANG ATOM: 2 As AT 1.2500 0.2500 0.6512 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 4 La AT 0.7500 -0.2500 0.8585 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 1.2500 0.2500 0.1415 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 0.2500 0.2500 0.1415 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 0.7500 0.7500 0.8585 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 8.25896 A.U. 4.37045 ANG ATOM: 3 O AT 0.7500 0.2500 1.0000 IS 8.25896 A.U. 4.37045 ANG ATOM: 2 As AT 0.2500 -0.7500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 1.2500 -0.7500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT -0.2500 -0.2500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT -0.2500 0.7500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 0.2500 1.2500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 1.7500 -0.2500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 1.7500 0.7500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 1.2500 1.2500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 EQUIV. 2 Fe AT 0.25000 0.75000 0.50000 ATOM: 2 As AT -0.2500 0.7500 0.3488 IS 4.55799 A.U. 2.41198 ANG ATOM: 2 As AT 0.2500 0.2500 0.6512 IS 4.55799 A.U. 2.41198 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 4.55799 A.U. 2.41198 ANG ATOM: 2 As AT 0.2500 1.2500 0.6512 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.39216 A.U. 2.85341 ANG ATOM: 4 La AT -0.2500 0.7500 0.8585 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 0.2500 1.2500 0.1415 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 0.2500 0.2500 0.1415 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 0.7500 0.7500 0.8585 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 8.25896 A.U. 4.37045 ANG ATOM: 3 O AT 0.2500 0.7500 1.0000 IS 8.25896 A.U. 4.37045 ANG ATOM: 2 As AT -0.7500 0.2500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 0.7500 1.7500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT -0.2500 -0.2500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT -0.7500 1.2500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT -0.2500 1.7500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 0.7500 -0.2500 0.3488 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 1.2500 0.2500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 As AT 1.2500 1.2500 0.6512 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 EQUIV. 1 As AT 0.25000 0.25000 0.65120 RMT( 2)=2.00000 AND RMT( 1)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 4.55799 ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 4 La AT -0.2500 -0.2500 0.8585 IS 6.38716 A.U. 3.37994 ANG ATOM: 4 La AT -0.2500 0.7500 0.8585 IS 6.38716 A.U. 3.37994 ANG ATOM: 4 La AT 0.7500 -0.2500 0.8585 IS 6.38716 A.U. 3.37994 ANG ATOM: 4 La AT 0.7500 0.7500 0.8585 IS 6.38716 A.U. 3.37994 ANG ATOM: 3 O AT -0.2500 0.2500 1.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT 0.2500 -0.2500 1.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT 0.7500 0.2500 1.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT 0.2500 0.7500 1.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT -0.2500 0.7500 0.3488 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT 0.7500 -0.2500 0.3488 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT -0.2500 -0.2500 0.3488 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT -0.7500 0.2500 0.6512 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 0.2500 -0.7500 0.6512 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 0.2500 1.2500 0.6512 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 1.2500 0.2500 0.6512 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 0.2500 0.2500 1.1415 IS 8.09939 A.U. 4.28601 ANG ATOM: 4 La AT 0.2500 0.2500 0.1415 IS 8.41852 A.U. 4.45489 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 2 EQUIV. 2 As AT 0.75000 0.75000 0.34880 ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 4.55799 A.U. 2.41198 ANG ATOM: 4 La AT 1.2500 0.2500 0.1415 IS 6.38716 A.U. 3.37994 ANG ATOM: 4 La AT 1.2500 1.2500 0.1415 IS 6.38716 A.U. 3.37994 ANG ATOM: 4 La AT 0.2500 0.2500 0.1415 IS 6.38716 A.U. 3.37994 ANG ATOM: 4 La AT 0.2500 1.2500 0.1415 IS 6.38716 A.U. 3.37994 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 0.2500 0.2500 0.6512 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT 1.2500 0.2500 0.6512 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT 0.2500 1.2500 0.6512 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT 1.2500 1.2500 0.6512 IS 7.35021 A.U. 3.88956 ANG ATOM: 2 As AT -0.2500 0.7500 0.3488 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 0.7500 -0.2500 0.3488 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 0.7500 1.7500 0.3488 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 1.7500 0.7500 0.3488 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1415 IS 8.09939 A.U. 4.28601 ANG ATOM: 4 La AT 0.7500 0.7500 0.8585 IS 8.41852 A.U. 4.45489 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 8.88404 A.U. 4.70123 ANG ATOM: 3 EQUIV. 1 O AT 0.75000 0.25000 0.00000 RMT( 3)=2.00000 AND RMT( 4)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 4.47255 ATOM: 4 La AT 0.7500 -0.2500 -0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 4 La AT 0.2500 0.2500 0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 4 La AT 1.2500 0.2500 0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT 1.2500 -0.2500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 3 O AT 0.2500 -0.2500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 2 As AT 0.7500 -0.2500 0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 1.2500 0.2500 -0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 0.2500 0.2500 -0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT -0.2500 0.2500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 0.7500 -0.7500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 1.7500 0.2500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 0.7500 0.2500 -0.5000 IS 8.25896 A.U. 4.37045 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 8.25896 A.U. 4.37045 ANG ATOM: 4 La AT -0.2500 0.7500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 0.2500 -0.7500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 0.2500 1.2500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 1.7500 -0.2500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 1.2500 -0.7500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 1.7500 0.7500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 1.2500 1.2500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT -0.2500 -0.2500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 EQUIV. 2 O AT 0.25000 0.75000 0.00000 ATOM: 4 La AT -0.2500 0.7500 -0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 4 La AT 0.2500 0.2500 0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 4 La AT 0.2500 1.2500 0.1415 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT -0.2500 0.2500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 3 O AT -0.2500 1.2500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 5.39216 A.U. 2.85341 ANG ATOM: 2 As AT -0.2500 0.7500 0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 0.2500 1.2500 -0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 0.2500 0.2500 -0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 6.90884 A.U. 3.65600 ANG ATOM: 3 O AT -0.7500 0.7500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 0.2500 -0.2500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 0.2500 1.7500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 7.62567 A.U. 4.03533 ANG ATOM: 1 Fe AT 0.2500 0.7500 -0.5000 IS 8.25896 A.U. 4.37045 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 8.25896 A.U. 4.37045 ANG ATOM: 4 La AT -0.7500 0.2500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT -0.2500 1.7500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT -0.7500 1.2500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 0.7500 -0.2500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 0.7500 1.7500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 1.2500 0.2500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT 1.2500 1.2500 0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 La AT -0.2500 -0.2500 -0.1415 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 EQUIV. 1 La AT 0.25000 0.25000 0.14154 RMT( 4)=2.00000 AND RMT( 3)=2.00000 SUMS TO 4.00000 LT. NN-DIST= 4.47255 ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT -0.2500 0.2500 0.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT 0.2500 -0.2500 0.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 2 As AT -0.2500 -0.2500 0.3488 IS 6.38716 A.U. 3.37994 ANG ATOM: 2 As AT -0.2500 0.7500 0.3488 IS 6.38716 A.U. 3.37994 ANG ATOM: 2 As AT 0.7500 -0.2500 0.3488 IS 6.38716 A.U. 3.37994 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 6.38716 A.U. 3.37994 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT -0.2500 0.7500 -0.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT 0.7500 -0.2500 -0.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT -0.2500 -0.2500 -0.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT -0.7500 0.2500 0.1415 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 0.2500 -0.7500 0.1415 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 0.2500 1.2500 0.1415 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 1.2500 0.2500 0.1415 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 0.2500 0.2500 -0.3488 IS 8.09939 A.U. 4.28601 ANG ATOM: 2 As AT 0.2500 0.2500 0.6512 IS 8.41852 A.U. 4.45489 ANG ATOM: 3 O AT -0.2500 -0.7500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT -0.7500 -0.2500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT -0.7500 0.7500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT -0.2500 1.2500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 0.7500 -0.7500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 1.2500 -0.2500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 4 EQUIV. 2 La AT 0.75000 0.75000 0.85846 ATOM: 3 O AT 0.7500 0.2500 1.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT 0.2500 0.7500 1.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT 0.7500 1.2500 1.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 3 O AT 1.2500 0.7500 1.0000 IS 4.47255 A.U. 2.36677 ANG ATOM: 2 As AT 0.2500 1.2500 0.6512 IS 6.38716 A.U. 3.37994 ANG ATOM: 2 As AT 1.2500 0.2500 0.6512 IS 6.38716 A.U. 3.37994 ANG ATOM: 2 As AT 1.2500 1.2500 0.6512 IS 6.38716 A.U. 3.37994 ANG ATOM: 2 As AT 0.2500 0.2500 0.6512 IS 6.38716 A.U. 3.37994 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 7.04245 A.U. 3.72670 ANG ATOM: 4 La AT 0.2500 0.2500 1.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT 0.2500 1.2500 1.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT 1.2500 0.2500 1.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT 1.2500 1.2500 1.1415 IS 7.13718 A.U. 3.77683 ANG ATOM: 4 La AT -0.2500 0.7500 0.8585 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 0.7500 -0.2500 0.8585 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 0.7500 1.7500 0.8585 IS 7.62567 A.U. 4.03533 ANG ATOM: 4 La AT 1.7500 0.7500 0.8585 IS 7.62567 A.U. 4.03533 ANG ATOM: 2 As AT 0.7500 0.7500 1.3488 IS 8.09939 A.U. 4.28601 ANG ATOM: 2 As AT 0.7500 0.7500 0.3488 IS 8.41852 A.U. 4.45489 ANG ATOM: 3 O AT -0.2500 0.2500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT -0.2500 1.2500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 0.2500 -0.2500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 0.2500 1.7500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 1.2500 -0.2500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 1.7500 0.2500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 1.7500 1.2500 1.0000 IS 8.84051 A.U. 4.67819 ANG ATOM: 3 O AT 1.2500 1.7500 1.0000 IS 8.84051 A.U. 4.67819 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.558 4 33.0| 5.392 4 26.0| 7.042 4 57.0| 7.626 4 26.0| 2 | 4.558 4 33.0| 5.392 4 26.0| 7.042 4 57.0| 7.626 4 26.0| 3 | 4.558 4 26.0| 6.387 4 57.0| 6.909 4 8.0| 7.350 4 33.0| 4 | 4.558 4 26.0| 6.387 4 57.0| 6.909 4 8.0| 7.350 4 33.0| 5 | 4.473 4 57.0| 5.392 4 8.0| 6.909 4 33.0| 7.626 4 8.0| 6 | 4.473 4 57.0| 5.392 4 8.0| 6.909 4 33.0| 7.626 4 8.0| 7 | 4.473 4 8.0| 6.387 4 33.0| 7.042 4 26.0| 7.137 4 57.0| 8 | 4.473 4 8.0| 6.387 4 33.0| 7.042 4 26.0| 7.137 4 57.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 1 and ATOM: 2 are equivalent ATOM: 3 and ATOM: 3 are equivalent ATOM: 3 and ATOM: 4 are equivalent ATOM: 5 and ATOM: 5 are equivalent ATOM: 5 and ATOM: 6 are equivalent ATOM: 7 and ATOM: 7 are equivalent ATOM: 7 and ATOM: 8 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 3 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 4 OLD and NEW MULTIPLICITY: 2 2