Deuterium content and site occupancy in iron sulphide at high pressure and temperature determined using in situ neutron diffraction measurements - The final structural model for deuterated FeS V - CIF

The CIF file of the final structural model of deuterated FeS V (<i>P</i>63/<i>mmc</i>, Z=2) at 6.9 GPa and 960 K. Refined occupancies of D are in positions; <i>6h (0.14</i>) and <i>4f (</i>0.16).The atomic coordinates for the different atoms are: Fe:{0, 0, 0}; S: {1/3, 2/3, 1/4}; D-6h:{0.46(2), 0.54(2), 3/4}; and D-4f:{1/3, 2/3, 0.03(3)}.