SrFeAsF P 4 RELA 7.322125 7.322125 16.216124 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= 2.3800 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 0.16370000 2 -2 0.25000000 0.25000000 0.83630000 NAMED ATOM: As1 Z changed to IATNR+999 to determine equivalency As1 NPT= 781 R0=0.00010000 RMT= 2.1100 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 0.65220000 2 -3 0.25000000 0.25000000 0.34780000 NAMED ATOM: Ca1 Z changed to IATNR+999 to determine equivalency Ca1 NPT= 781 R0=0.00010000 RMT= 2.1900 Z: 20.0 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= 2.1900 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)=2.38000 AND RMT( 2)=2.11000 SUMS TO 4.49000 LT. NN-DIST= 4.52219 ATOM: 2 As1 AT 0.2500 1.2500 -0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 1 Fe1 AT -0.2500 1.2500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 3 Ca1 AT -0.2500 0.7500 -0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 -0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 0.2500 1.2500 0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT -0.7500 0.7500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 0.2500 1.7500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 0.2500 0.7500 -0.5000 IS 8.10806 A.U. 4.29060 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 8.10806 A.U. 4.29060 ANG ATOM: 2 As1 AT -0.2500 -0.2500 0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT -0.7500 0.2500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT -0.7500 1.2500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 1.2500 0.2500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 1.2500 1.2500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT -0.2500 1.7500 0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 0.7500 1.7500 0.1637 IS 8.60603 A.U. 4.55411 ANG Atom 1 equiv 1 Fe1 Bond-Valence Sum 3.58 3.82 ATOM: 1 EQUIV. 2 Fe1 AT 0.75000 0.25000 0.00000 ATOM: 2 As1 AT 1.2500 0.2500 -0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1637 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 1.2500 -0.2500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 0.0000 IS 5.17752 A.U. 2.73983 ANG ATOM: 3 Ca1 AT 0.7500 -0.2500 -0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 -0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 1.2500 0.2500 0.3478 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 0.7500 -0.7500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 1.7500 0.2500 0.0000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 0.7500 0.2500 -0.5000 IS 8.10806 A.U. 4.29060 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 8.10806 A.U. 4.29060 ANG ATOM: 2 As1 AT -0.2500 -0.2500 0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 0.2500 -0.7500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 0.2500 1.2500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 1.2500 -0.7500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 1.7500 -0.2500 0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 1.2500 1.2500 -0.1637 IS 8.60603 A.U. 4.55411 ANG ATOM: 2 As1 AT 1.7500 0.7500 0.1637 IS 8.60603 A.U. 4.55411 ANG Atom 1 equiv 2 Fe1 Bond-Valence Sum 3.58 3.82 ATOM: 2 EQUIV. 1 As1 AT 0.75000 0.75000 0.16370 RMT( 2)=2.11000 AND RMT( 1)=2.38000 SUMS TO 4.49000 LT. NN-DIST= 4.52219 ATOM: 1 Fe1 AT 0.7500 1.2500 0.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 0.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 5.97656 A.U. 3.16266 ANG ATOM: 3 Ca1 AT 0.2500 1.2500 0.3478 IS 5.97656 A.U. 3.16266 ANG ATOM: 3 Ca1 AT 1.2500 0.2500 0.3478 IS 5.97656 A.U. 3.16266 ANG ATOM: 3 Ca1 AT 1.2500 1.2500 0.3478 IS 5.97656 A.U. 3.16266 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1637 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1637 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 0.7500 1.7500 0.1637 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 1.7500 0.7500 0.1637 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 1.2500 1.2500 -0.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 2 As1 AT 0.2500 1.2500 -0.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 2 As1 AT 1.2500 0.2500 -0.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 0.6522 IS 7.92158 A.U. 4.19192 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 -0.3478 IS 8.29455 A.U. 4.38928 ANG ATOM: 1 Fe1 AT 0.2500 1.7500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 1.2500 -0.2500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 1.7500 0.2500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 1.2500 1.7500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 1.7500 1.2500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT -0.2500 1.2500 0.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 8.60603 A.U. 4.55411 ANG Atom 2 equiv 1 As1 Bond-Valence Sum 4.56 4.88 ATOM: 2 EQUIV. 2 As1 AT 0.25000 0.25000 0.83630 ATOM: 1 Fe1 AT -0.2500 0.2500 1.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 1.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 1.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 1.0000 IS 4.52219 A.U. 2.39304 ANG ATOM: 3 Ca1 AT -0.2500 0.7500 0.6522 IS 5.97656 A.U. 3.16266 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 0.6522 IS 5.97656 A.U. 3.16266 ANG ATOM: 3 Ca1 AT -0.2500 -0.2500 0.6522 IS 5.97656 A.U. 3.16266 ANG ATOM: 3 Ca1 AT 0.7500 -0.2500 0.6522 IS 5.97656 A.U. 3.16266 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT -0.7500 0.2500 0.8363 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 0.2500 -0.7500 0.8363 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 0.2500 1.2500 0.8363 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 1.2500 0.2500 0.8363 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT -0.2500 -0.2500 1.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 2 As1 AT -0.2500 0.7500 1.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 2 As1 AT 0.7500 -0.2500 1.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 2 As1 AT 0.7500 0.7500 1.1637 IS 7.41579 A.U. 3.92427 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 7.92158 A.U. 4.19192 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 1.3478 IS 8.29455 A.U. 4.38928 ANG ATOM: 1 Fe1 AT -0.7500 -0.2500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT -0.2500 -0.7500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT -0.7500 0.7500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT -0.2500 1.2500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 0.7500 -0.7500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 1.2500 -0.2500 1.0000 IS 8.60603 A.U. 4.55411 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 1.0000 IS 8.60603 A.U. 4.55411 ANG Atom 2 equiv 2 As1 Bond-Valence Sum 4.56 4.88 ATOM: 3 EQUIV. 1 Ca1 AT 0.75000 0.75000 0.65220 RMT( 3)=2.19000 AND RMT( 4)=2.19000 SUMS TO 4.38000 LT. NN-DIST= 4.41530 ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8363 IS 5.97656 A.U. 3.16266 ANG ATOM: 2 As1 AT 0.2500 1.2500 0.8363 IS 5.97656 A.U. 3.16266 ANG ATOM: 2 As1 AT 1.2500 0.2500 0.8363 IS 5.97656 A.U. 3.16266 ANG ATOM: 2 As1 AT 1.2500 1.2500 0.8363 IS 5.97656 A.U. 3.16266 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 1.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 1.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT 0.7500 1.2500 1.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT 1.2500 0.7500 1.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT 0.2500 1.2500 0.3478 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT 1.2500 0.2500 0.3478 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT 1.2500 1.2500 0.3478 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT -0.2500 0.7500 0.6522 IS 7.32212 A.U. 3.87470 ANG ATOM: 3 Ca1 AT 0.7500 -0.2500 0.6522 IS 7.32212 A.U. 3.87470 ANG ATOM: 3 Ca1 AT 0.7500 1.7500 0.6522 IS 7.32212 A.U. 3.87470 ANG ATOM: 3 Ca1 AT 1.7500 0.7500 0.6522 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1637 IS 7.92158 A.U. 4.19192 ANG ATOM: 2 As1 AT 0.7500 0.7500 1.1637 IS 8.29455 A.U. 4.38928 ANG ATOM: 4 F 1 AT 0.2500 1.7500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 1.2500 -0.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 1.7500 0.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 1.2500 1.7500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 1.7500 1.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT -0.2500 1.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG Atom 3 equiv 1 Ca1 Bond-Valence Sum 2.00 2.16 ATOM: 3 EQUIV. 2 Ca1 AT 0.25000 0.25000 0.34780 ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 4.41530 A.U. 2.33647 ANG ATOM: 2 As1 AT -0.2500 -0.2500 0.1637 IS 5.97656 A.U. 3.16266 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1637 IS 5.97656 A.U. 3.16266 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1637 IS 5.97656 A.U. 3.16266 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1637 IS 5.97656 A.U. 3.16266 ANG ATOM: 1 Fe1 AT -0.2500 0.2500 0.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT 0.2500 -0.2500 0.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 6.72403 A.U. 3.55820 ANG ATOM: 3 Ca1 AT -0.2500 0.7500 0.6522 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT -0.2500 -0.2500 0.6522 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT 0.7500 -0.2500 0.6522 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 0.6522 IS 7.15351 A.U. 3.78547 ANG ATOM: 3 Ca1 AT -0.7500 0.2500 0.3478 IS 7.32212 A.U. 3.87470 ANG ATOM: 3 Ca1 AT 0.2500 -0.7500 0.3478 IS 7.32212 A.U. 3.87470 ANG ATOM: 3 Ca1 AT 0.2500 1.2500 0.3478 IS 7.32212 A.U. 3.87470 ANG ATOM: 3 Ca1 AT 1.2500 0.2500 0.3478 IS 7.32212 A.U. 3.87470 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8363 IS 7.92158 A.U. 4.19192 ANG ATOM: 2 As1 AT 0.2500 0.2500 -0.1637 IS 8.29455 A.U. 4.38928 ANG ATOM: 4 F 1 AT -0.7500 -0.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT -0.2500 -0.7500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT -0.7500 0.7500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 0.7500 -0.7500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 1.2500 -0.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT -0.2500 1.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 8.55034 A.U. 4.52465 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 8.55034 A.U. 4.52465 ANG Atom 3 equiv 2 Ca1 Bond-Valence Sum 2.00 2.16 ATOM: 4 EQUIV. 1 F 1 AT 0.25000 0.75000 0.50000 RMT( 4)=2.19000 AND RMT( 3)=2.19000 SUMS TO 4.38000 LT. NN-DIST= 4.41530 ATOM: 3 Ca1 AT -0.2500 0.7500 0.6522 IS 4.41530 A.U. 2.33647 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 0.6522 IS 4.41530 A.U. 2.33647 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 4.41530 A.U. 2.33647 ANG ATOM: 3 Ca1 AT 0.2500 1.2500 0.3478 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 4 F 1 AT -0.2500 1.2500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 4 F 1 AT 0.7500 0.2500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 2 As1 AT -0.2500 0.7500 0.1637 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1637 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8363 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT 0.2500 1.2500 0.8363 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT -0.7500 0.7500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 0.2500 1.7500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 0.0000 IS 8.10806 A.U. 4.29060 ANG ATOM: 1 Fe1 AT 0.2500 0.7500 1.0000 IS 8.10806 A.U. 4.29060 ANG ATOM: 3 Ca1 AT -0.2500 -0.2500 0.6522 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 0.7500 -0.2500 0.6522 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 1.2500 0.2500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 1.2500 1.2500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT -0.7500 0.2500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT -0.2500 1.7500 0.6522 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT -0.7500 1.2500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 0.7500 1.7500 0.6522 IS 8.55034 A.U. 4.52465 ANG Atom 4 equiv 1 F 1 Bond-Valence Sum 1.09 1.16 ATOM: 4 EQUIV. 2 F 1 AT 0.75000 0.25000 0.50000 ATOM: 3 Ca1 AT 0.7500 -0.2500 0.6522 IS 4.41530 A.U. 2.33647 ANG ATOM: 3 Ca1 AT 0.7500 0.7500 0.6522 IS 4.41530 A.U. 2.33647 ANG ATOM: 3 Ca1 AT 0.2500 0.2500 0.3478 IS 4.41530 A.U. 2.33647 ANG ATOM: 3 Ca1 AT 1.2500 0.2500 0.3478 IS 4.41530 A.U. 2.33647 ANG ATOM: 4 F 1 AT 1.2500 -0.2500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 4 F 1 AT 0.2500 -0.2500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 4 F 1 AT 0.2500 0.7500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 4 F 1 AT 1.2500 0.7500 0.5000 IS 5.17752 A.U. 2.73983 ANG ATOM: 2 As1 AT 0.7500 -0.2500 0.1637 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT 0.7500 0.7500 0.1637 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT 0.2500 0.2500 0.8363 IS 6.56840 A.U. 3.47585 ANG ATOM: 2 As1 AT 1.2500 0.2500 0.8363 IS 6.56840 A.U. 3.47585 ANG ATOM: 4 F 1 AT -0.2500 0.2500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 0.7500 -0.7500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 0.7500 1.2500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 4 F 1 AT 1.7500 0.2500 0.5000 IS 7.32212 A.U. 3.87470 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 0.0000 IS 8.10806 A.U. 4.29060 ANG ATOM: 1 Fe1 AT 0.7500 0.2500 1.0000 IS 8.10806 A.U. 4.29060 ANG ATOM: 3 Ca1 AT -0.2500 -0.2500 0.6522 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT -0.2500 0.7500 0.6522 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 0.2500 1.2500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 1.7500 -0.2500 0.6522 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 1.2500 -0.7500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 1.2500 1.2500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 0.2500 -0.7500 0.3478 IS 8.55034 A.U. 4.52465 ANG ATOM: 3 Ca1 AT 1.7500 0.7500 0.6522 IS 8.55034 A.U. 4.52465 ANG Atom 4 equiv 2 F 1 Bond-Valence Sum 1.09 1.16 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.522 41001.0| 5.178 41000.0| 6.724 41002.0| 7.322 41000.0| 2 | 4.522 41001.0| 5.178 41000.0| 6.724 41002.0| 7.322 41000.0| 3 | 4.522 41000.0| 5.977 41002.0| 6.568 41003.0| 7.322 41001.0| 4 | 4.522 41000.0| 5.977 41002.0| 6.568 41003.0| 7.322 41001.0| 5 | 4.415 41003.0| 5.977 41001.0| 6.724 41000.0| 7.154 41002.0| 6 | 4.415 41003.0| 5.977 41001.0| 6.724 41000.0| 7.154 41002.0| 7 | 4.415 41002.0| 5.178 41003.0| 6.568 41001.0| 7.322 41003.0| 8 | 4.415 41002.0| 5.178 41003.0| 6.568 41001.0| 7.322 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