E11, chalcopyrite

Structural typeE11
Common namechalcopyrite
Definitiontetrahedrally coordinated triple compound
PrototypeCuFeS2
Pearson symboltI16
Space group122 I-42d D2d12
Chemical formulaABX2
Bondingionic or ionic-covalent
Atomic positions A (4a)   0    0    0   (marked by C)
 B (4b)  1/2  1/2   0   (marked by N)
 X (8d)  xi   1/4  1/8  (marked by S)
PDB filesE1_1 (in ideal zincblende coordination)
Parametersc/a≈2, xi≈.25
SuperstructureB3 for A=B, c/a=2, xi=1/4
SubstancesI+III+VI (CuFeS2, CuGaTe2, AgInTe2), II+IV+V (CdSnAs2, CdGeAs2)