22 FeS_2 & P1 (#1, C^1_1) & aP12 Fe -0.00325020 2.71554210 2.72908460 Fe 0.00541700 0.01083400 0.01625100 Fe 2.69008220 0.00054170 2.72800120 Fe 2.70904170 2.71933400 0.00595870 Fe 5.41374980 2.71554210 2.72908460 S 2.08933690 2.07579440 2.08012800 S 0.62241330 3.31195380 4.79187820 S 4.79621180 0.62674690 3.32766310 S 3.33308010 4.80217050 0.61807970 S 3.33199670 3.32170440 3.32441290 S 4.79621180 2.06821060 0.62241330 S 0.62132990 4.79729520 2.08066970 S 2.08933690 0.62891370 4.78971140 Fe 0.00541700 0.01083400 5.43325100 Fe 2.70904170 2.71933400 5.42295870 Fe 0.00541700 5.42783400 0.01625100 Fe 2.69008220 5.41754170 2.72800120 Fe 0.00541700 5.42783400 5.43325100 Fe 5.42241700 0.01083400 0.01625100 Fe 5.42241700 0.01083400 5.43325100 Fe 5.42241700 5.42783400 0.01625100 Fe 5.42241700 5.42783400 5.43325100 **************************************** Primitive vectors a(1) = 5.41700000 0.00000000 0.00000000 a(2) = 0.00000000 5.41700000 0.00000000 a(3) = 0.00000000 0.00000000 5.41700000 Volume = 158.95584671 Reciprocal vectors b(1) = 0.18460402 0.00000000 0.00000000 b(2) = 0.00000000 0.18460402 0.00000000 b(3) = 0.00000000 0.00000000 0.18460402 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Fe 0.00100000 0.00200000 0.00300000 0.00541700 0.01083400 0.01625100 Fe 0.49660000 0.00010000 0.50360000 2.69008220 0.00054170 2.72800120 Fe 0.50010000 0.50200000 0.00110000 2.70904170 2.71933400 0.00595870 Fe 0.99940000 0.50130000 0.50380000 5.41374980 2.71554210 2.72908460 S 0.38570000 0.38320000 0.38400000 2.08933690 2.07579440 2.08012800 S 0.11490000 0.61140000 0.88460000 0.62241330 3.31195380 4.79187820 S 0.88540000 0.11570000 0.61430000 4.79621180 0.62674690 3.32766310 S 0.61530000 0.88650000 0.11410000 3.33308010 4.80217050 0.61807970 S 0.61510000 0.61320000 0.61370000 3.33199670 3.32170440 3.32441290 S 0.88540000 0.38180000 0.11490000 4.79621180 2.06821060 0.62241330 S 0.11470000 0.88560000 0.38410000 0.62132990 4.79729520 2.08066970 S 0.38570000 0.11610000 0.88420000 2.08933690 0.62891370 4.78971140