buLK5_FeWO4_001_2L_opt
    1.0
            11.26000000 0.00000000 0.00000000 
            0.00000000 11.44080000 0.00000000 
            0.00000000 0.00000000 20.25320000 
  Fe W O
  8 8 32
Direct
        0.34113000 0.33034000 0.16637000      	#	1      	Fe1
        0.33939000 0.16937000 0.04363000      	#	2      	Fe2
        0.75871000 0.33034000 0.16637000      	#	3      	Fe13
        0.75698000 0.16937000 0.04363000      	#	4      	Fe14
        0.34113000 0.83034000 0.16637000      	#	5      	Fe25
        0.33939000 0.66937000 0.04363000      	#	6      	Fe26
        0.75871000 0.83034000 0.16637000      	#	7      	Fe37
        0.75698000 0.66937000 0.04363000      	#	8      	Fe38
        0.13060000 0.41222000 0.04363000      	#	9      	W3
        0.13233000 0.08749000 0.16637000      	#	10     	W4
        0.54819000 0.41222000 0.04363000      	#	11     	W15
        0.54992000 0.08749000 0.16637000      	#	12     	W16
        0.13060000 0.91222000 0.04363000      	#	13     	W27
        0.13233000 0.58749000 0.16637000      	#	14     	W28
        0.54819000 0.91222000 0.04363000      	#	15     	W39
        0.54992000 0.58749000 0.16637000      	#	16     	W40
        0.44052000 0.31225000 0.00724000      	#	17     	O5
        0.23826000 0.31225000 0.08001000      	#	18     	O6
        0.24000000 0.18746000 0.20276000      	#	19     	O7
        0.44225000 0.18746000 0.12999000      	#	20     	O8
        0.45587000 0.05451000 0.00000000      	#	21     	O9
        0.22291000 0.05451000 0.08725000      	#	22     	O10
        0.45761000 0.44520000 0.12275000      	#	23     	O11
        0.22465000 0.44520000 0.21000000      	#	24     	O12
        0.85811000 0.31225000 0.00724000      	#	25     	O17
        0.65585000 0.31225000 0.08001000      	#	26     	O18
        0.65759000 0.18746000 0.20276000      	#	27     	O19
        0.85984000 0.18746000 0.12999000      	#	28     	O20
        0.87346000 0.05451000 0.00000000      	#	29     	O21
        0.64050000 0.05451000 0.08725000      	#	30     	O22
        0.87519000 0.44520000 0.12275000      	#	31     	O23
        0.64223000 0.44520000 0.21000000      	#	32     	O24
        0.44052000 0.81225000 0.00724000      	#	33     	O29
        0.23826000 0.81225000 0.08001000      	#	34     	O30
        0.24000000 0.68746000 0.20276000      	#	35     	O31
        0.44225000 0.68746000 0.12999000      	#	36     	O32
        0.45587000 0.55451000 0.00000000      	#	37     	O33
        0.22291000 0.55451000 0.08725000      	#	38     	O34
        0.45761000 0.94520000 0.12275000      	#	39     	O35
        0.22465000 0.94520000 0.21000000      	#	40     	O36
        0.85811000 0.81225000 0.00724000      	#	41     	O41
        0.65585000 0.81225000 0.08001000      	#	42     	O42
        0.65759000 0.68746000 0.20276000      	#	43     	O43
        0.85984000 0.68746000 0.12999000      	#	44     	O44
        0.87346000 0.55451000 0.00000000      	#	45     	O45
        0.64050000 0.55451000 0.08725000      	#	46     	O46
        0.87519000 0.94520000 0.12275000      	#	47     	O47
        0.64223000 0.94520000 0.21000000      	#	48     	O48