SrFeAsF P 4 RELA 7.533446 7.533446 16.851261 90.000000 90.000000 90.000000 -1 0.25000000 0.75000000 0.00000000 2 -1 0.75000000 0.25000000 0.00000000 NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency Fe1 NPT= 781 R0=0.00010000 RMT= 2.3900 Z: 26.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.75000000 0.75000000 0.14940000 2 -2 0.25000000 0.25000000 0.85060000 NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency As1 NPT= 781 R0=0.00010000 RMT= 2.1200 Z: 33.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.75000000 0.75000000 0.66350000 2 -3 0.25000000 0.25000000 0.33650000 NAMED ATOM: Sr1 Z changed to IATNR+999 to determine equivalency Sr1 NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 38.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -4 0.25000000 0.75000000 0.50000000 2 -4 0.75000000 0.25000000 0.50000000 NAMED ATOM: F 1 Z changed to IATNR+999 to determine equivalency F 1 NPT= 781 R0=0.00010000 RMT= 2.3200 Z: 9.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 Bond-Valence Sums are calculated for current lattice parameters and rescaled ones by 1 %. (You can put scaling into .latcalib) ATOM: 1 EQUIV. 1 Fe1 AT 0.25000 0.75000 0.00000 RMT( 1)=2.39000 AND RMT( 2)=2.12000 SUMS TO 4.51000 LT. NN-DIST= 4.53061 ATOM: 2 As1 AT 0.2500 1.2500 -0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 1 Fe1 AT -0.2500 1.2500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 3 Sr1 AT -0.2500 0.7500 -0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 -0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT 0.2500 1.2500 0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT -0.7500 0.7500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 0.2500 1.7500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 0.2500 0.7500 -0.5000 IS 8.42563 A.U. 4.45865 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 8.42563 A.U. 4.45865 ANG ATOM: 2 As1 AT -0.2500 -0.2500 0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 1.2500 0.2500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 1.2500 1.2500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT -0.7500 0.2500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT -0.7500 1.2500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT -0.2500 1.7500 0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 0.7500 1.7500 0.1494 IS 8.79086 A.U. 4.65192 ANG Atom 1 equiv 1 Fe1 Bond-Valence Sum 3.54 3.77 ATOM: 1 EQUIV. 2 Fe1 AT 0.75000 0.25000 0.00000 ATOM: 2 As1 AT 1.2500 0.2500 -0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1494 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 1.2500 -0.2500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 0.0000 IS 5.32695 A.U. 2.81890 ANG ATOM: 3 Sr1 AT 0.7500 -0.2500 -0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 -0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT 1.2500 0.2500 0.3365 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 0.7500 -0.7500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 1.7500 0.2500 0.0000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 0.7500 0.2500 -0.5000 IS 8.42563 A.U. 4.45865 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 8.42563 A.U. 4.45865 ANG ATOM: 2 As1 AT -0.2500 -0.2500 0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 0.2500 1.2500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 1.2500 -0.7500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 1.7500 -0.2500 0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 1.2500 1.2500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 0.2500 -0.7500 -0.1494 IS 8.79086 A.U. 4.65192 ANG ATOM: 2 As1 AT 1.7500 0.7500 0.1494 IS 8.79086 A.U. 4.65192 ANG Atom 1 equiv 2 Fe1 Bond-Valence Sum 3.54 3.77 ATOM: 2 EQUIV. 1 As1 AT 0.75000 0.75000 0.14940 RMT( 2)=2.12000 AND RMT( 1)=2.39000 SUMS TO 4.51000 LT. NN-DIST= 4.53061 ATOM: 1 Fe1 AT 0.7500 1.2500 0.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 0.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 6.19007 A.U. 3.27564 ANG ATOM: 3 Sr1 AT 1.2500 0.2500 0.3365 IS 6.19007 A.U. 3.27564 ANG ATOM: 3 Sr1 AT 0.2500 1.2500 0.3365 IS 6.19007 A.U. 3.27564 ANG ATOM: 3 Sr1 AT 1.2500 1.2500 0.3365 IS 6.19007 A.U. 3.27564 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 1.2500 1.2500 -0.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT 0.2500 1.2500 -0.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT 1.2500 0.2500 -0.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1494 IS 7.53345 A.U. 3.98653 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1494 IS 7.53345 A.U. 3.98653 ANG ATOM: 2 As1 AT 0.7500 1.7500 0.1494 IS 7.53345 A.U. 3.98653 ANG ATOM: 2 As1 AT 1.7500 0.7500 0.1494 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 -0.3365 IS 8.18803 A.U. 4.33292 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 0.6635 IS 8.66323 A.U. 4.58438 ANG ATOM: 1 Fe1 AT 1.2500 -0.2500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 1.2500 1.7500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 1.7500 1.2500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT -0.2500 1.2500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 0.2500 1.7500 0.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 1.7500 0.2500 0.0000 IS 8.79086 A.U. 4.65192 ANG Atom 2 equiv 1 As1 Bond-Valence Sum 4.56 4.90 ATOM: 2 EQUIV. 2 As1 AT 0.25000 0.25000 0.85060 ATOM: 1 Fe1 AT -0.2500 0.2500 1.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 1.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 1.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 1.0000 IS 4.53061 A.U. 2.39749 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 0.6635 IS 6.19007 A.U. 3.27564 ANG ATOM: 3 Sr1 AT -0.2500 -0.2500 0.6635 IS 6.19007 A.U. 3.27564 ANG ATOM: 3 Sr1 AT -0.2500 0.7500 0.6635 IS 6.19007 A.U. 3.27564 ANG ATOM: 3 Sr1 AT 0.7500 -0.2500 0.6635 IS 6.19007 A.U. 3.27564 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT -0.2500 -0.2500 1.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT -0.2500 0.7500 1.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT 0.7500 -0.2500 1.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT 0.7500 0.7500 1.1494 IS 7.33002 A.U. 3.87888 ANG ATOM: 2 As1 AT -0.7500 0.2500 0.8506 IS 7.53345 A.U. 3.98653 ANG ATOM: 2 As1 AT 0.2500 -0.7500 0.8506 IS 7.53345 A.U. 3.98653 ANG ATOM: 2 As1 AT 0.2500 1.2500 0.8506 IS 7.53345 A.U. 3.98653 ANG ATOM: 2 As1 AT 1.2500 0.2500 0.8506 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 1.3365 IS 8.18803 A.U. 4.33292 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 8.66323 A.U. 4.58438 ANG ATOM: 1 Fe1 AT -0.7500 -0.2500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT -0.2500 -0.7500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT -0.7500 0.7500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT -0.2500 1.2500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 0.7500 -0.7500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 1.2500 -0.2500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 1.0000 IS 8.79086 A.U. 4.65192 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 1.0000 IS 8.79086 A.U. 4.65192 ANG Atom 2 equiv 2 As1 Bond-Valence Sum 4.56 4.90 ATOM: 3 EQUIV. 1 Sr1 AT 0.75000 0.75000 0.66350 RMT( 3)=2.32000 AND RMT( 4)=2.32000 SUMS TO 4.64000 LT. NN-DIST= 4.66682 ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8506 IS 6.19007 A.U. 3.27564 ANG ATOM: 2 As1 AT 0.2500 1.2500 0.8506 IS 6.19007 A.U. 3.27564 ANG ATOM: 2 As1 AT 1.2500 0.2500 0.8506 IS 6.19007 A.U. 3.27564 ANG ATOM: 2 As1 AT 1.2500 1.2500 0.8506 IS 6.19007 A.U. 3.27564 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 1.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 1.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 1.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 1.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT -0.2500 0.7500 0.6635 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.7500 -0.2500 0.6635 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.7500 1.7500 0.6635 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 1.7500 0.7500 0.6635 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.2500 1.2500 0.3365 IS 7.66423 A.U. 4.05574 ANG ATOM: 3 Sr1 AT 1.2500 0.2500 0.3365 IS 7.66423 A.U. 4.05574 ANG ATOM: 3 Sr1 AT 1.2500 1.2500 0.3365 IS 7.66423 A.U. 4.05574 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 7.66423 A.U. 4.05574 ANG ATOM: 2 As1 AT 0.7500 0.7500 1.1494 IS 8.18803 A.U. 4.33292 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1494 IS 8.66323 A.U. 4.58438 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT -0.2500 1.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 0.2500 1.7500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 1.2500 -0.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 1.7500 0.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 1.2500 1.7500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 1.7500 1.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG Atom 3 equiv 1 Sr1 Bond-Valence Sum 2.21 2.38 ATOM: 3 EQUIV. 2 Sr1 AT 0.25000 0.25000 0.33650 ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 4.66682 A.U. 2.46957 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1494 IS 6.19007 A.U. 3.27564 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1494 IS 6.19007 A.U. 3.27564 ANG ATOM: 2 As1 AT -0.2500 -0.2500 0.1494 IS 6.19007 A.U. 3.27564 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1494 IS 6.19007 A.U. 3.27564 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 6.80751 A.U. 3.60238 ANG ATOM: 3 Sr1 AT -0.7500 0.2500 0.3365 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.2500 -0.7500 0.3365 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 0.2500 1.2500 0.3365 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT 1.2500 0.2500 0.3365 IS 7.53345 A.U. 3.98653 ANG ATOM: 3 Sr1 AT -0.2500 0.7500 0.6635 IS 7.66423 A.U. 4.05574 ANG ATOM: 3 Sr1 AT -0.2500 -0.2500 0.6635 IS 7.66423 A.U. 4.05574 ANG ATOM: 3 Sr1 AT 0.7500 -0.2500 0.6635 IS 7.66423 A.U. 4.05574 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 0.6635 IS 7.66423 A.U. 4.05574 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1494 IS 8.18803 A.U. 4.33292 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8506 IS 8.66323 A.U. 4.58438 ANG ATOM: 4 F 1 AT -0.7500 -0.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT -0.2500 -0.7500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT -0.7500 0.7500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT -0.2500 1.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 0.7500 -0.7500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 1.2500 -0.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 8.86183 A.U. 4.68948 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 8.86183 A.U. 4.68948 ANG Atom 3 equiv 2 Sr1 Bond-Valence Sum 2.21 2.38 ATOM: 4 EQUIV. 1 F 1 AT 0.25000 0.75000 0.50000 RMT( 4)=2.32000 AND RMT( 3)=2.32000 SUMS TO 4.64000 LT. NN-DIST= 4.66682 ATOM: 3 Sr1 AT -0.2500 0.7500 0.6635 IS 4.66682 A.U. 2.46957 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 0.6635 IS 4.66682 A.U. 2.46957 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 4.66682 A.U. 2.46957 ANG ATOM: 3 Sr1 AT 0.2500 1.2500 0.3365 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 4 F 1 AT -0.2500 1.2500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1494 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1494 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8506 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 0.2500 1.2500 0.8506 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT -0.7500 0.7500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 0.2500 1.7500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 8.42563 A.U. 4.45865 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 1.0000 IS 8.42563 A.U. 4.45865 ANG ATOM: 3 Sr1 AT -0.2500 -0.2500 0.6635 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT -0.7500 0.2500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT -0.2500 1.7500 0.6635 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT -0.7500 1.2500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 0.7500 -0.2500 0.6635 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 1.2500 0.2500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 1.2500 1.2500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 0.7500 1.7500 0.6635 IS 8.86183 A.U. 4.68948 ANG Atom 4 equiv 1 F 1 Bond-Valence Sum 1.21 1.29 ATOM: 4 EQUIV. 2 F 1 AT 0.75000 0.25000 0.50000 ATOM: 3 Sr1 AT 0.7500 -0.2500 0.6635 IS 4.66682 A.U. 2.46957 ANG ATOM: 3 Sr1 AT 0.7500 0.7500 0.6635 IS 4.66682 A.U. 2.46957 ANG ATOM: 3 Sr1 AT 0.2500 0.2500 0.3365 IS 4.66682 A.U. 2.46957 ANG ATOM: 3 Sr1 AT 1.2500 0.2500 0.3365 IS 4.66682 A.U. 2.46957 ANG ATOM: 4 F 1 AT 1.2500 -0.2500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 5.32695 A.U. 2.81890 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1494 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1494 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8506 IS 7.00666 A.U. 3.70776 ANG ATOM: 2 As1 AT 1.2500 0.2500 0.8506 IS 7.00666 A.U. 3.70776 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 0.7500 -0.7500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 4 F 1 AT 1.7500 0.2500 0.5000 IS 7.53345 A.U. 3.98653 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 8.42563 A.U. 4.45865 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 1.0000 IS 8.42563 A.U. 4.45865 ANG ATOM: 3 Sr1 AT -0.2500 -0.2500 0.6635 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT -0.2500 0.7500 0.6635 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 0.2500 -0.7500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 0.2500 1.2500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 1.7500 -0.2500 0.6635 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 1.2500 -0.7500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 1.2500 1.2500 0.3365 IS 8.86183 A.U. 4.68948 ANG ATOM: 3 Sr1 AT 1.7500 0.7500 0.6635 IS 8.86183 A.U. 4.68948 ANG Atom 4 equiv 2 F 1 Bond-Valence Sum 1.21 1.29 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.531 41001.0| 5.327 41000.0| 6.808 41002.0| 7.533 41000.0| 2 | 4.531 41001.0| 5.327 41000.0| 6.808 41002.0| 7.533 41000.0| 3 | 4.531 41000.0| 6.190 41002.0| 7.007 41003.0| 7.330 41001.0| 4 | 4.531 41000.0| 6.190 41002.0| 7.007 41003.0| 7.330 41001.0| 5 | 4.667 41003.0| 6.190 41001.0| 6.808 41000.0| 7.533 41002.0| 6 | 4.667 41003.0| 6.190 41001.0| 6.808 41000.0| 7.533 41002.0| 7 | 4.667 41002.0| 5.327 41003.0| 7.007 41001.0| 7.533 41003.0| 8 | 4.667 41002.0| 5.327 41003.0| 7.007 41001.0| 7.533 41003.0| 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