$cell vectors 1.0 9.2009956705451632 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.1589966313914593 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.7709954023363554 12 20 Direct 0.0000000000000000 0.6251000000000000 0.2500000000000002 # Pu1 0.2018000000000000 0.0000000000000000 0.0000000000000000 # Pu2 0.5000000000000002 0.1251000000000002 0.2500000000000002 # Pu3 0.7018000000000002 0.5000000000000003 0.0000000000000000 # Pu4 0.0000000000000000 0.3749000000000002 0.7500000000000003 # Pu5 0.7982000000000000 0.0000000000000000 0.0000000000000000 # Pu6 0.5000000000000002 0.8748999999999999 0.7500000000000003 # Pu7 0.2982000000000003 0.5000000000000003 0.0000000000000000 # Pu8 0.7982000000000000 0.0000000000000000 0.5000000000000000 # Pu9 0.2982000000000003 0.5000000000000003 0.5000000000000000 # Pu10 0.2018000000000000 0.0000000000000000 0.5000000000000000 # Pu11 0.7018000000000002 0.5000000000000003 0.5000000000000000 # Pu12 0.0000000000000000 0.0254000000000002 0.2500000000000002 # Pd1 0.0000000000000000 0.3147000000000001 0.4509999999999998 # Pd2 0.2219000000000003 0.2862999999999998 0.2500000000000002 # Pd3 0.5000000000000002 0.5253999999999999 0.2500000000000002 # Pd4 0.5000000000000002 0.8147000000000004 0.4509999999999998 # Pd5 0.7218999999999999 0.7863000000000002 0.2500000000000002 # Pd6 0.5000000000000002 0.4746000000000002 0.7500000000000003 # Pd7 0.5000000000000002 0.1853000000000004 0.5490000000000000 # Pd8 0.2781000000000000 0.2136999999999998 0.7500000000000003 # Pd9 0.0000000000000000 0.6852999999999999 0.9509999999999998 # Pd10 0.5000000000000002 0.1853000000000004 0.9509999999999998 # Pd11 0.0000000000000000 0.3147000000000001 0.0490000000000001 # Pd12 0.5000000000000002 0.8147000000000004 0.0490000000000001 # Pd13 0.2219000000000003 0.7137000000000002 0.7500000000000003 # Pd14 0.7218999999999999 0.2136999999999998 0.7500000000000003 # Pd15 0.7781000000000002 0.2862999999999998 0.2500000000000002 # Pd16 0.2781000000000000 0.7863000000000002 0.2500000000000002 # Pd17 0.0000000000000000 0.9746000000000006 0.7500000000000003 # Pd18 0.0000000000000000 0.6852999999999999 0.5490000000000000 # Pd19 0.7781000000000002 0.7137000000000002 0.7500000000000003 # Pd20