35 16 atom simple cubic supercell of bcc with full symmetry & Pm(-3)m & O_h^1 & #2 Cr 0.00000000 0.00000000 0.00000000 Fe 1.40630000 1.40630000 1.40630000 Ni 2.87000000 0.00000000 0.00000000 Ni 0.00000000 2.87000000 0.00000000 Ni 0.00000000 0.00000000 2.87000000 Ni 0.00000000 2.87000000 2.87000000 Ni 2.87000000 0.00000000 2.87000000 Ni 2.87000000 2.87000000 0.00000000 Mo 2.87000000 2.87000000 2.87000000 Cr 0.00000000 0.00000000 5.74000000 Fe 1.40630000 1.40630000 4.33370000 Ni 2.87000000 0.00000000 5.74000000 Ni 0.00000000 2.87000000 5.74000000 Ni 2.87000000 2.87000000 5.74000000 Cr 0.00000000 5.74000000 0.00000000 Fe 1.40630000 4.33370000 1.40630000 Ni 2.87000000 5.74000000 0.00000000 Ni 0.00000000 5.74000000 2.87000000 Ni 2.87000000 5.74000000 2.87000000 Cr 0.00000000 5.74000000 5.74000000 Fe 1.40630000 4.33370000 4.33370000 Ni 2.87000000 5.74000000 5.74000000 Cr 5.74000000 0.00000000 0.00000000 Fe 4.33370000 1.40630000 1.40630000 Ni 5.74000000 2.87000000 0.00000000 Ni 5.74000000 0.00000000 2.87000000 Ni 5.74000000 2.87000000 2.87000000 Cr 5.74000000 0.00000000 5.74000000 Fe 4.33370000 1.40630000 4.33370000 Ni 5.74000000 2.87000000 5.74000000 Cr 5.74000000 5.74000000 0.00000000 Fe 4.33370000 4.33370000 1.40630000 Ni 5.74000000 5.74000000 2.87000000 Cr 5.74000000 5.74000000 5.74000000 Fe 4.33370000 4.33370000 4.33370000 **************************************** Primitive vectors a(1) = 5.74000000 0.00000000 0.00000000 a(2) = 0.00000000 5.74000000 0.00000000 a(3) = 0.00000000 0.00000000 5.74000000 Volume = 189.11922400 Reciprocal vectors b(1) = 0.17421603 0.00000000 0.00000000 b(2) = 0.00000000 0.17421603 0.00000000 b(3) = 0.00000000 0.00000000 0.17421603 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.24500000 0.24500000 0.24500000 1.40630000 1.40630000 1.40630000 Fe -0.24500000 0.24500000 0.24500000 -1.40630000 1.40630000 1.40630000 Fe 0.24500000 -0.24500000 0.24500000 1.40630000 -1.40630000 1.40630000 Fe 0.24500000 0.24500000 -0.24500000 1.40630000 1.40630000 -1.40630000 Fe -0.24500000 -0.24500000 -0.24500000 -1.40630000 -1.40630000 -1.40630000 Fe 0.24500000 -0.24500000 -0.24500000 1.40630000 -1.40630000 -1.40630000 Fe -0.24500000 0.24500000 -0.24500000 -1.40630000 1.40630000 -1.40630000 Fe -0.24500000 -0.24500000 0.24500000 -1.40630000 -1.40630000 1.40630000 Ni 0.50000000 0.00000000 0.00000000 2.87000000 0.00000000 0.00000000 Ni 0.00000000 0.50000000 0.00000000 0.00000000 2.87000000 0.00000000 Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.87000000 Ni 0.00000000 0.50000000 0.50000000 0.00000000 2.87000000 2.87000000 Ni 0.50000000 0.00000000 0.50000000 2.87000000 0.00000000 2.87000000 Ni 0.50000000 0.50000000 0.00000000 2.87000000 2.87000000 0.00000000 Mo 0.50000000 0.50000000 0.50000000 2.87000000 2.87000000 2.87000000