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小中子

木虫 (著名写手)

[求助] 求助四个cif文件，请大侠帮忙 已有2人参与

求助fe2+2sio4（pdf#34-0178）、wo3（pdf#83-0950）、wo3·0.33h2o（pdf#72-0199）、wo3·h2o（pdf#43-0679）的.cif，谢谢！
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1楼 2024-01-03 11:29:54
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wangyikeco

木虫 (正式写手)

newbie

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小中子: 金币+50, ★★★很有帮助, 谢谢 2024-01-04 19:15:35
引用回帖:
6楼: Originally posted by 小中子 at 2024-01-04 08:43:16
谢谢，请问有cif文件吗？...

#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/99/1529934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# https://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529934
loop_
_publ_author_name
'Finger, L.W.'
'Hazen, R.M.'
'Yagi, T.'
_publ_section_title
;
High-pressure crystal structures of the spinel polymorphs of Fe2 Si O4
and Ni2 Si O4
;
_journal_name_full
'Carnegie Institution of Washington: Yearbook'
_journal_page_first              504
_journal_page_last               505
_journal_volume                  76
_journal_year                    1977
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_systematic        'Fe2 (Si O4)'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.211
_cell_length_b                   8.211
_cell_length_c                   8.211
_cell_volume                     553.590
_citation_journal_id_ASTM        CIWYAO
_cod_data_source_file            Finger_CIWYAO_1977_200.cif
_cod_data_source_block           Fe2O4Si1
_cod_original_cell_volume        553.59
_cod_original_formula_sum        'Fe2 O4 Si1'
_cod_database_code               1529934
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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y+3/4,-x,z+3/4
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-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
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x+3/4,-z,y+3/4
z,-x+1/4,-y+1/4
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-x,-z,-y
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-z+1/2,y+1/4,x+3/4
-x,-y,-z
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x-3/4,y-1/4,-z-1/2
-y-3/4,x,-z-3/4
-x,y-1/4,z-1/4
-y-3/4,-x-1/4,z-1/2
x-3/4,-y,z-3/4
y,x,z
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z-3/4,x-1/4,-y-1/2
-x-3/4,z,-y-3/4
-z,x-1/4,y-1/4
-x-3/4,-z-1/4,y-1/2
z-3/4,-x,y-3/4
x,z,y
-y,-z,-x
-y-1/2,z-3/4,x-1/4
-z-1/4,-y-3/4,x-1/2
y-1/4,-z-1/2,x-3/4
z,y-1/2,x-1/2
y-1/4,z-1/4,-x
-z-1/4,y,-x-1/4
z-1/2,-y-1/4,-x-3/4
x,y+1/2,z+1/2
-y,x+3/4,z+3/4
-x+3/4,-y+3/4,z+1
y+3/4,-x+1/2,z+5/4
x,-y+3/4,-z+3/4
y+3/4,x+3/4,-z+1
-x+3/4,y+1/2,-z+5/4
-y,-x+1/2,-z+1/2
z,x+1/2,y+1/2
-x,z+3/4,y+3/4
-z+3/4,-x+3/4,y+1
x+3/4,-z+1/2,y+5/4
z,-x+3/4,-y+3/4
x+3/4,z+3/4,-y+1
-z+3/4,x+1/2,-y+5/4
-x,-z+1/2,-y+1/2
y,z+1/2,x+1/2
y+1/2,-z+5/4,-x+3/4
z+1/4,y+5/4,-x+1
-y+1/4,z+1,-x+5/4
-z,-y+1,-x+1
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z+1/4,-y+1/2,x+3/4
-z+1/2,y+3/4,x+5/4
-x,-y+1/2,-z+1/2
y,-x+1/4,-z+1/4
x-3/4,y+1/4,-z
-y-3/4,x+1/2,-z-1/4
-x,y+1/4,z+1/4
-y-3/4,-x+1/4,z
x-3/4,-y+1/2,z-1/4
y,x+1/2,z+1/2
-z,-x+1/2,-y+1/2
x,-z+1/4,-y+1/4
z-3/4,x+1/4,-y
-x-3/4,z+1/2,-y-1/4
-z,x+1/4,y+1/4
-x-3/4,-z+1/4,y
z-3/4,-x+1/2,y-1/4
x,z+1/2,y+1/2
-y,-z+1/2,-x+1/2
-y-1/2,z-1/4,x+1/4
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y-1/4,-z,x-1/4
z,y,x
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z-1/2,-y+1/4,-x-1/4
x+1/2,y,z+1/2
-y+1/2,x+1/4,z+3/4
-x+5/4,-y+1/4,z+1
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-y+1/2,-x,-z+1/2
z+1/2,x,y+1/2
-x+1/2,z+1/4,y+3/4
-z+5/4,-x+1/4,y+1
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-z+5/4,x,-y+5/4
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x-1/4,-y+1/2,z-3/4
y+1/2,x+1/2,z
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x+1/2,-z+1/4,-y-1/4
z-1/4,x+1/4,-y-1/2
-x-1/4,z+1/2,-y-3/4
-z+1/2,x+1/4,y-1/4
-x-1/4,-z+1/4,y-1/2
z-1/4,-x+1/2,y-3/4
x+1/2,z+1/2,y
-y+1/2,-z+1/2,-x
-y,z-1/4,x-1/4
-z+1/4,-y-1/4,x-1/2
y+1/4,-z,x-3/4
z+1/2,y,x-1/2
y+1/4,z+1/4,-x
-z+1/4,y+1/2,-x-1/4
z,-y+1/4,-x-3/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 Si+4 0.125 0.125 0.125 1 0.0
O1 O-2 0.2409 0.2409 0.2409 1 0.0
Fe1 Fe+2 0.5 0.5 0.5 1 0.0
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8楼2024-01-04 12:35:17
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NickHu

至尊木虫 (著名写手)

【答案】应助回帖

感谢参与，应助指数 +1
链接: https://pan.baidu.com/s/14FH9-F4psl2qIQp_vCkD-A?pwd=zpba 提取码: zpba 复制这段内容后打开百度网盘手机App，操作更方便哦
赞一下 回复此楼
奋斗让生活更精彩！
2楼2024-01-03 21:16:04
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NickHu

至尊木虫 (著名写手)
不好意思，看错标题了
赞一下 回复此楼
奋斗让生活更精彩！
3楼2024-01-03 21:18:19
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NickHu

至尊木虫 (著名写手)
引用回帖:
2楼: Originally posted by NickHu at 2024-01-03 21:16:04
链接: https://pan.baidu.com/s/14FH9-F4psl2qIQp_vCkD-A?pwd=zpba 提取码: zpba 复制这段内容后打开百度网盘手机App，操作更方便哦

不好意思lz，我搞错了，给的不是cif文件
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4楼2024-01-03 21:19:22
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