Here is a typical ".xyz" file
;ligne 1 :: comment, ligne 2 :: 0 a b c alpha beta gamma, line 3+ :: symbol x y z occ DW abs
0 2.37000000 2.37000000 0.42600000 90.0000000 90.0000000 90.0000000
C 0.32334298 0.05121548 0.66625917
C 0.32334298 0.05121548 0.33374083
C 0.29173644 0.14865905 0.66624988
C 0.29173644 0.14865905 0.33375012
C 0.23151855 0.23153739 0.66626532
C 0.23151855 0.23153739 0.33373468
C 0.14866004 0.29175007 0.66624346
C 0.14866004 0.29175007 0.33375654
C 0.05122671 0.32336660 0.66625814
C 0.05122671 0.32336660 0.33374186
C -0.05122671 0.32336660 0.66625814
C -0.05122671 0.32336660 0.33374186
C -0.14866004 0.29175007 0.66624346
C -0.14866004 0.29175007 0.33375654
C -0.23151855 0.23153739 0.66626532
C -0.23151855 0.23153739 0.33373468
C -0.29173644 0.14865905 0.66624988
C -0.29173644 0.14865905 0.33375012
C -0.32334298 0.05121548 0.66625917
C -0.32334298 0.05121548 0.33374083
C -0.32334298 -0.05121548 0.66625917
C -0.32334298 -0.05121548 0.33374083
C -0.29173644 -0.14865905 0.66624988
C -0.29173644 -0.14865905 0.33375012
C -0.23151855 -0.23153739 0.66626532
C -0.23151855 -0.23153739 0.33373468
C -0.14866004 -0.29175007 0.66624346
C -0.14866004 -0.29175007 0.33375654
C -0.05122671 -0.32336660 0.66625814
C -0.05122671 -0.32336660 0.33374186
C 0.05122671 -0.32336660 0.66625814
C 0.05122671 -0.32336660 0.33374186
C 0.14866004 -0.29175007 0.66624346
C 0.14866004 -0.29175007 0.33375654
C 0.23151855 -0.23153739 0.66626532
C 0.23151855 -0.23153739 0.33373468
C 0.29173644 -0.14865905 0.66624988
C 0.29173644 -0.14865905 0.33375012
C 0.32334298 -0.05121548 0.66625917
C 0.32334298 -0.05121548 0.33374083
C 0.31135355 0.10117283 1.16630383
C 0.31135355 0.10117283 0.83369617
C 0.26486270 0.19245097 1.16629637
C 0.26486270 0.19245097 0.83370363
C 0.19245354 0.26489770 1.16628774
C 0.19245354 0.26489770 0.83371226
C 0.10118741 0.31138568 1.16629131
C 0.10118741 0.31138568 0.83370869
C 0.00000000 0.32735425 1.16629099
C 0.00000000 0.32735425 0.83370901
C -0.10118741 0.31138568 1.16629131
C -0.10118741 0.31138568 0.83370869
C -0.19245354 0.26489770 1.16628774
C -0.19245354 0.26489770 0.83371226
C -0.26486270 0.19245097 1.16629637
C -0.26486270 0.19245097 0.83370363
C -0.31135355 0.10117283 1.16630383
C -0.31135355 0.10117283 0.83369617
C -0.32734401 0.00000000 1.16629163
C -0.32734401 0.00000000 0.83370837
C -0.31135355 -0.10117283 1.16630383
C -0.31135355 -0.10117283 0.83369617
C -0.26486270 -0.19245097 1.16629637
C -0.26486270 -0.19245097 0.83370363
C -0.19245354 -0.26489770 1.16628774
C -0.19245354 -0.26489770 0.83371226
C -0.10118741 -0.31138568 1.16629131
C -0.10118741 -0.31138568 0.83370869
C 0.00000000 -0.32735425 1.16629099
C 0.00000000 -0.32735425 0.83370901
C 0.10118741 -0.31138568 1.16629131
C 0.10118741 -0.31138568 0.83370869
C 0.19245354 -0.26489770 1.16628774
C 0.19245354 -0.26489770 0.83371226
C 0.26486270 -0.19245097 1.16629637
C 0.26486270 -0.19245097 0.83370363
C 0.31135355 -0.10117283 1.16630383
C 0.31135355 -0.10117283 0.83369617
C 0.32734401 0.00000000 1.16629163
C 0.32734401 0.00000000 0.83370837
C 0.05160003 0.02976992 0.00000000
C 0.00000000 0.05957707 0.00000000
C 0.00000000 0.11906152 0.00000000
C 0.05206200 0.14764465 0.00000000
C 0.10184874 0.11890468 0.00000000
C 0.10313270 0.05954308 0.00000000
C 0.15391482 0.02871669 0.00000000
C 0.05160003 -0.02976992 0.00000000
C 0.00000000 -0.05957707 0.00000000
C 0.00000000 -0.11906152 0.00000000
C 0.05206200 -0.14764465 0.00000000
C 0.10184874 -0.11890468 0.00000000
C 0.10313270 -0.05954308 0.00000000
C 0.15391482 -0.02871669 0.00000000
C -0.05160003 0.02976992 0.00000000
C -0.05206200 0.14764465 0.00000000
C -0.10184874 0.11890468 0.00000000
C -0.10313270 0.05954308 0.00000000
C -0.15391482 0.02871669 0.00000000
C -0.05160003 -0.02976992 0.00000000
C -0.05206200 -0.14764465 0.00000000
C -0.10184874 -0.11890468 0.00000000
C -0.10313270 -0.05954308 0.00000000
C -0.15391482 -0.02871669 0.00000000
H 0.05173917 0.19390134 0.00000000
H 0.14207124 0.14175608 0.00000000
H 0.19381643 0.05215465 0.00000000
H 0.05173917 -0.19390134 0.00000000
H 0.14207124 -0.14175608 0.00000000
H 0.19381643 -0.05215465 0.00000000
H -0.05173917 0.19390134 0.00000000
H -0.14207124 0.14175608 0.00000000
H -0.19381643 0.05215465 0.00000000
H -0.05173917 -0.19390134 0.00000000
H -0.14207124 -0.14175608 0.00000000
H -0.19381643 -0.05215465 0.00000000作者: 红旗渠 时间: 2016-2-11 08:31
Remarque:
The comment starts with a ";". The second line contains a sequence number and the lattice parameters (a, b, c, alpha, beta and gamma). The lattice parameters are sperated by one (or more) white space(s) and they are given in nm and degrees. The atom site lines contains the atomic symbol, x, y, z, site occupancy, Debye-Waller and absorption. All the entries are separated by one (or several) white space(s). x, y, z coordinates smaller than 0.0, equal to or larger than 1.0 are translated into [0.0, 1.0[. Site occupancy, Debye-Waller and absorption when not specified are set to 1.0, 0.005 and 0.1 respectively. The space-group is set to P 1.