MgFeGe P 3 RELA 7.341249 7.341249 12.140890 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= 2.4600 Z: 26.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.25000000 0.25000000 0.26200000 2 -2 0.75000000 0.75000000 0.73800000 Ge NPT= 781 R0=0.00010000 RMT= 2.1800 Z: 32.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.25000000 0.25000000 0.83160000 2 -3 0.75000000 0.75000000 0.16840000 Mg NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 12.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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 Fe AT 0.75000 0.25000 0.50000 RMT( 1)=2.46000 AND RMT( 2)=2.18000 SUMS TO 4.64000 LT. NN-DIST= 4.67150 ATOM: 2 Ge AT 0.7500 -0.2500 0.7380 IS 4.67150 A.U. 2.47205 ANG ATOM: 2 Ge AT 0.2500 0.2500 0.2620 IS 4.67150 A.U. 2.47205 ANG ATOM: 2 Ge AT 0.7500 0.7500 0.7380 IS 4.67150 A.U. 2.47205 ANG ATOM: 2 Ge AT 1.2500 0.2500 0.2620 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 3 Mg AT 0.2500 0.2500 0.8316 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT 0.7500 0.7500 0.1684 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT 0.7500 -0.2500 0.1684 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT 1.2500 0.2500 0.8316 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT -0.2500 -0.2500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT -0.2500 0.7500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 0.2500 1.2500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 1.2500 1.2500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 0.2500 -0.7500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 1.2500 -0.7500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 1.7500 -0.2500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 1.7500 0.7500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 3 Mg AT 0.7500 -0.2500 1.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT 0.2500 0.2500 -0.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT 1.2500 0.2500 -0.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT 0.7500 0.7500 1.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT -0.2500 -0.2500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT -0.2500 0.7500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 0.2500 -0.7500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 0.2500 1.2500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 1.2500 -0.7500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 1.7500 -0.2500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 1.7500 0.7500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 1.2500 1.2500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 EQUIV. 2 Fe AT 0.25000 0.75000 0.50000 ATOM: 2 Ge AT -0.2500 0.7500 0.7380 IS 4.67150 A.U. 2.47205 ANG ATOM: 2 Ge AT 0.2500 0.2500 0.2620 IS 4.67150 A.U. 2.47205 ANG ATOM: 2 Ge AT 0.7500 0.7500 0.7380 IS 4.67150 A.U. 2.47205 ANG ATOM: 2 Ge AT 0.2500 1.2500 0.2620 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.19105 A.U. 2.74698 ANG ATOM: 3 Mg AT 0.2500 0.2500 0.8316 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT 0.7500 0.7500 0.1684 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT -0.2500 0.7500 0.1684 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT 0.2500 1.2500 0.8316 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT -0.2500 -0.2500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 0.7500 -0.2500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 1.2500 0.2500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 1.2500 1.2500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT -0.7500 0.2500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT -0.7500 1.2500 0.2620 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT -0.2500 1.7500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 2 Ge AT 0.7500 1.7500 0.7380 IS 8.70154 A.U. 4.60466 ANG ATOM: 3 Mg AT -0.2500 0.7500 1.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT 0.2500 0.2500 -0.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT 0.2500 1.2500 -0.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT 0.7500 0.7500 1.1684 IS 8.90653 A.U. 4.71313 ANG ATOM: 3 Mg AT -0.2500 -0.2500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT -0.7500 0.2500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT -0.7500 1.2500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT -0.2500 1.7500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 0.7500 -0.2500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 0.7500 1.7500 0.1684 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 1.2500 0.2500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 1.2500 1.2500 0.8316 IS 9.14196 A.U. 4.83772 ANG ATOM: 2 EQUIV. 1 Ge AT 0.25000 0.25000 0.26200 RMT( 2)=2.18000 AND RMT( 1)=2.46000 SUMS TO 4.64000 LT. NN-DIST= 4.67150 ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 3 Mg AT 0.2500 0.2500 -0.1684 IS 5.22544 A.U. 2.76518 ANG ATOM: 3 Mg AT -0.2500 0.7500 0.1684 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 0.7500 -0.2500 0.1684 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 0.7500 0.7500 0.1684 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT -0.2500 -0.2500 0.1684 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 0.2500 0.2500 0.8316 IS 6.91545 A.U. 3.65950 ANG ATOM: 2 Ge AT -0.7500 0.2500 0.2620 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 0.2500 -0.7500 0.2620 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 0.2500 1.2500 0.2620 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 1.2500 0.2500 0.2620 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT -0.2500 0.7500 0.7380 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT -0.2500 -0.2500 0.7380 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT 0.7500 -0.2500 0.7380 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT 0.7500 0.7500 0.7380 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT -0.2500 -0.2500 -0.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 2 Ge AT -0.2500 0.7500 -0.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 2 Ge AT 0.7500 -0.2500 -0.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 2 Ge AT 0.7500 0.7500 -0.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 3 Mg AT 0.2500 1.2500 -0.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 Mg AT 1.2500 0.2500 -0.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 Mg AT -0.7500 0.2500 -0.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 Mg AT 0.2500 -0.7500 -0.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 EQUIV. 2 Ge AT 0.75000 0.75000 0.73800 ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 4.67150 A.U. 2.47205 ANG ATOM: 3 Mg AT 0.7500 0.7500 1.1684 IS 5.22544 A.U. 2.76518 ANG ATOM: 3 Mg AT 0.2500 0.2500 0.8316 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 1.2500 0.2500 0.8316 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 0.2500 1.2500 0.8316 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 1.2500 1.2500 0.8316 IS 5.31398 A.U. 2.81203 ANG ATOM: 3 Mg AT 0.7500 0.7500 0.1684 IS 6.91545 A.U. 3.65950 ANG ATOM: 2 Ge AT -0.2500 0.7500 0.7380 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 0.7500 -0.2500 0.7380 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 0.7500 1.7500 0.7380 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 1.7500 0.7500 0.7380 IS 7.34125 A.U. 3.88482 ANG ATOM: 2 Ge AT 0.2500 1.2500 0.2620 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT 1.2500 0.2500 0.2620 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT 1.2500 1.2500 0.2620 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT 0.2500 0.2500 0.2620 IS 7.76818 A.U. 4.11074 ANG ATOM: 2 Ge AT 0.2500 0.2500 1.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 2 Ge AT 0.2500 1.2500 1.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 2 Ge AT 1.2500 0.2500 1.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 2 Ge AT 1.2500 1.2500 1.2620 IS 8.21096 A.U. 4.34505 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 8.70154 A.U. 4.60466 ANG ATOM: 3 Mg AT -0.2500 0.7500 1.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 Mg AT 0.7500 -0.2500 1.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 Mg AT 0.7500 1.7500 1.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 Mg AT 1.7500 0.7500 1.1684 IS 9.01106 A.U. 4.76844 ANG ATOM: 3 EQUIV. 1 Mg AT 0.25000 0.25000 0.83160 RMT( 3)=2.50000 AND RMT( 2)=2.18000 SUMS TO 4.68000 LT. NN-DIST= 5.22544 ATOM: 2 Ge AT 0.2500 0.2500 1.2620 IS 5.22544 A.U. 2.76518 ANG ATOM: 2 Ge AT -0.2500 0.7500 0.7380 IS 5.31398 A.U. 2.81203 ANG ATOM: 2 Ge AT 0.7500 0.7500 0.7380 IS 5.31398 A.U. 2.81203 ANG ATOM: 2 Ge AT -0.2500 -0.2500 0.7380 IS 5.31398 A.U. 2.81203 ANG ATOM: 2 Ge AT 0.7500 -0.2500 0.7380 IS 5.31398 A.U. 2.81203 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT -0.2500 -0.2500 1.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 3 Mg AT -0.2500 0.7500 1.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 3 Mg AT 0.7500 -0.2500 1.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 3 Mg AT 0.7500 0.7500 1.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 2 Ge AT 0.2500 0.2500 0.2620 IS 6.91545 A.U. 3.65950 ANG ATOM: 3 Mg AT -0.7500 0.2500 0.8316 IS 7.34125 A.U. 3.88482 ANG ATOM: 3 Mg AT 0.2500 -0.7500 0.8316 IS 7.34125 A.U. 3.88482 ANG ATOM: 3 Mg AT 0.2500 1.2500 0.8316 IS 7.34125 A.U. 3.88482 ANG ATOM: 3 Mg AT 1.2500 0.2500 0.8316 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 1 Fe AT 0.2500 0.7500 1.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 2 Ge AT -0.7500 0.2500 1.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 Ge AT 0.2500 -0.7500 1.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 Ge AT 0.2500 1.2500 1.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 Ge AT 1.2500 0.2500 1.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT -0.2500 0.7500 0.1684 IS 9.58014 A.U. 5.06959 ANG ATOM: 3 Mg AT 0.7500 -0.2500 0.1684 IS 9.58014 A.U. 5.06959 ANG ATOM: 3 Mg AT 0.7500 0.7500 0.1684 IS 9.58014 A.U. 5.06959 ANG ATOM: 3 Mg AT -0.2500 -0.2500 0.1684 IS 9.58014 A.U. 5.06959 ANG ATOM: 2 Ge AT 0.2500 1.2500 0.2620 IS 10.08550 A.U. 5.33702 ANG ATOM: 2 Ge AT 1.2500 0.2500 0.2620 IS 10.08550 A.U. 5.33702 ANG ATOM: 2 Ge AT -0.7500 0.2500 0.2620 IS 10.08550 A.U. 5.33702 ANG ATOM: 2 Ge AT 0.2500 -0.7500 0.2620 IS 10.08550 A.U. 5.33702 ANG ATOM: 3 Mg AT 1.2500 -0.7500 0.8316 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 Mg AT -0.7500 -0.7500 0.8316 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 Mg AT -0.7500 1.2500 0.8316 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 Mg AT 1.2500 1.2500 0.8316 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 EQUIV. 2 Mg AT 0.75000 0.75000 0.16840 ATOM: 2 Ge AT 0.7500 0.7500 -0.2620 IS 5.22544 A.U. 2.76518 ANG ATOM: 2 Ge AT 0.2500 0.2500 0.2620 IS 5.31398 A.U. 2.81203 ANG ATOM: 2 Ge AT 0.2500 1.2500 0.2620 IS 5.31398 A.U. 2.81203 ANG ATOM: 2 Ge AT 1.2500 0.2500 0.2620 IS 5.31398 A.U. 2.81203 ANG ATOM: 2 Ge AT 1.2500 1.2500 0.2620 IS 5.31398 A.U. 2.81203 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.44807 A.U. 2.88300 ANG ATOM: 3 Mg AT 0.2500 1.2500 -0.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 3 Mg AT 1.2500 0.2500 -0.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 3 Mg AT 1.2500 1.2500 -0.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 3 Mg AT 0.2500 0.2500 -0.1684 IS 6.60812 A.U. 3.49687 ANG ATOM: 2 Ge AT 0.7500 0.7500 0.7380 IS 6.91545 A.U. 3.65950 ANG ATOM: 3 Mg AT -0.2500 0.7500 0.1684 IS 7.34125 A.U. 3.88482 ANG ATOM: 3 Mg AT 0.7500 -0.2500 0.1684 IS 7.34125 A.U. 3.88482 ANG ATOM: 3 Mg AT 0.7500 1.7500 0.1684 IS 7.34125 A.U. 3.88482 ANG ATOM: 3 Mg AT 1.7500 0.7500 0.1684 IS 7.34125 A.U. 3.88482 ANG ATOM: 1 Fe AT 0.7500 0.2500 -0.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 1 Fe AT 0.2500 0.7500 -0.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 1 Fe AT 0.7500 1.2500 -0.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 1 Fe AT 1.2500 0.7500 -0.5000 IS 8.90653 A.U. 4.71313 ANG ATOM: 2 Ge AT 0.7500 1.7500 -0.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 Ge AT 1.7500 0.7500 -0.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 Ge AT -0.2500 0.7500 -0.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 2 Ge AT 0.7500 -0.2500 -0.2620 IS 9.01106 A.U. 4.76844 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 1.7500 1.2500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 1 Fe AT 1.2500 1.7500 0.5000 IS 9.14196 A.U. 4.83772 ANG ATOM: 3 Mg AT 0.2500 0.2500 0.8316 IS 9.58014 A.U. 5.06959 ANG ATOM: 3 Mg AT 0.2500 1.2500 0.8316 IS 9.58014 A.U. 5.06959 ANG ATOM: 3 Mg AT 1.2500 0.2500 0.8316 IS 9.58014 A.U. 5.06959 ANG ATOM: 3 Mg AT 1.2500 1.2500 0.8316 IS 9.58014 A.U. 5.06959 ANG ATOM: 2 Ge AT -0.2500 0.7500 0.7380 IS 10.08550 A.U. 5.33702 ANG ATOM: 2 Ge AT 0.7500 -0.2500 0.7380 IS 10.08550 A.U. 5.33702 ANG ATOM: 2 Ge AT 0.7500 1.7500 0.7380 IS 10.08550 A.U. 5.33702 ANG ATOM: 2 Ge AT 1.7500 0.7500 0.7380 IS 10.08550 A.U. 5.33702 ANG ATOM: 3 Mg AT 1.7500 -0.2500 0.1684 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 Mg AT -0.2500 -0.2500 0.1684 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 Mg AT -0.2500 1.7500 0.1684 IS 10.38209 A.U. 5.49397 ANG ATOM: 3 Mg AT 1.7500 1.7500 0.1684 IS 10.38209 A.U. 5.49397 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.671 4 32.0| 5.191 4 26.0| 5.448 4 12.0| 7.341 4 26.0| 2 | 4.671 4 32.0| 5.191 4 26.0| 5.448 4 12.0| 7.341 4 26.0| 3 | 4.671 4 26.0| 5.225 1 12.0| 5.314 4 12.0| 6.915 1 12.0| 4 | 4.671 4 26.0| 5.225 1 12.0| 5.314 4 12.0| 6.915 1 12.0| 5 | 5.225 1 32.0| 5.314 4 32.0| 5.448 4 26.0| 6.608 4 12.0| 6 | 5.225 1 32.0| 5.314 4 32.0| 5.448 4 26.0| 6.608 4 12.0| 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 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