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小木虫(金币+0.5):给个红包，谢谢回帖交流
aylayl08(金币+2,VIP+0):谢谢提供信息 1-4 18:50
1）3.836 3.836 6.277 90 90 120 P6_3mc； CIF 文件如下：
data_global
_chemical_name_mineral 'Wurtzite-2H'
loop_
_publ_author_name
'Ulrich F'
'Zachariasen W H'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 62
_journal_year 1925
_journal_page_first 260
_journal_page_last 273
_publ_section_title
;
Ueber die kristallstruktur des alpha- und beta-CdS, sowie des wurtzits
Locality: synthetic
;
_chemical_formula_sum 'Zn S'
_cell_length_a 3.836
_cell_length_b 3.836
_cell_length_c 6.277
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 79.991
_exptl_crystal_density_diffrn 4.046
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-x+y,1/2+z'
'x-y,x,1/2+z'
'-y,-x,z'
'-y,x-y,z'
'x-y,-y,1/2+z'
'-x,-y,1/2+z'
'x,x-y,z'
'-x+y,-x,z'
'y,x,1/2+z'
'y,-x+y,1/2+z'
'-x+y,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn 0.33333 0.66667 0.00000
S 0.33333 0.66667 0.37500
2）6.471 8.253 8.526 90 90 90 Pbca； CIF 文件如下：
data_global
_chemical_name_mineral 'CdSb'
loop_
_publ_author_name
'Wyckoff R W G'
_journal_name_full 'Crystal Structures'
_journal_volume 1
_journal_year 1963
_journal_page_first 85
_journal_page_last 237
_publ_section_title
;
Second edition. Interscience Publishers, New York, New York
;
_chemical_formula_sum 'Cd Sb'
_cell_length_a 6.471
_cell_length_b 8.253
_cell_length_c 8.526
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 455.332
_exptl_crystal_density_diffrn 6.832
_symmetry_space_group_name_H-M 'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,1/2-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2-x,1/2+y,z'
'1/2+x,1/2-y,-z'
'1/2+x,y,1/2-z'
'1/2-x,-y,1/2+z'
'-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cd 0.45600 0.11900 -0.12800
Sb 0.13600 0.07200 0.10800 |
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