Site　occupations　of　atoms　on　sublattices　of　ThMn12-type　intermetallics　YFe12-xMox　with　different　composition　and　temperature　are　predicted　by　combining　the　thermodynamic　sublattice　model　with　ab-initio　energetic　calculations　on　end-members.　The　results　show　that　the　ordering　tendencies　of　different　types　of　elements　are　mostly　unvaried　with　respect　to　temperature.　The　2a　sublattice　is　occupied　by　the　Y atoms　exclusively,　and　the　8f　and　8j　sublattices　are　both　occupied　by　the　Fe　atoms　with　nearly　100%,　while　the　8i　sublattice　is　shared　by　Mo　and　Fe　atoms.　The　predicted　site　occupancy　fractions　agree　well　with　the　available　experimental　data.　For　the　nonstoichiometric　compound　YFe12-xMox,　the　site　occupation　of　the　Mo　atoms　in　the　8i　sublattice　increases　with　Mo　content　when　x ≤ 4.　It　is　near　100%　when　x = 4.　When　x ＞ 4,　the　Mo　atoms　also　tend　to　occupy　the　8j　sublattice.　The　approach　employed　in　the　present　paper　is　expected　to　be　generalized　to　other　complicated　structures,　once　their　crystallographic　information　is　available.　©　2010　Elsevier　Ltd.　All　rights　reserved.