$cell vectors 1.0 5.7949972732104360 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7949972732104360 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7949972732104360 1 1 3 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 # Cs1 0.5000000000000000 0.5000000000000000 0.5000000000000000 # Sn1 0.0000000000000000 0.5000000000000000 0.5000000000000000 # Br1 0.5000000000000000 0.0000000000000000 0.5000000000000000 # Br2 0.5000000000000000 0.5000000000000000 0.0000000000000000 # Br3