| 查看: 410 | 回复: 6 | ||
| 当前主题已经存档。 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[交流]
一个CIF的A类错误
|
||
|
SYMMG02_ALERT_1_A The _symmetry_equiv_pos_as_xyz values are inconsistent with the H-M symbol given From the CIF: _symmetry_equiv_pos_as_xyz x, y, z -x, y, -z+1/2 x+1/2, y+1/2, z -x+1/2, y+1/2, -z+1/2 -x, -y, -z x, -y, z-1/2 -x+1/2, -y+1/2, -z x+1/2, -y+1/2, z-1/2 These symops generate the Hall space group symbol -c_2yc From the CIF: _symmetry_space_group_name_H-M cc From the xyz: _symmetry_space_group_name_H-M c_1_2/c_1 ALERT 8 symops in cif, 4 symops generated 这个怎么解决呢,谢谢 |
回复此楼
3楼2009-11-15 14:08:45
5楼2009-11-15 14:53:27
7楼2009-11-15 21:23:16