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88 lines
2.7 KiB
Plaintext
88 lines
2.7 KiB
Plaintext
#------------------------------------------------------------------------------
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#$Date: 2013-05-09 13:53:25 +0000 (Thu, 09 May 2013) $
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#$Revision: 86000 $
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#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/49/9014986.cif $
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#------------------------------------------------------------------------------
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#
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# This file is available in the Crystallography Open Database (COD),
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# http://www.crystallography.net/. The original data for this entry
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# were provided the American Mineralogist Crystal Structure Database,
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# http://rruff.geo.arizona.edu/AMS/amcsd.php
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#
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# The file may be used within the scientific community so long as
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# proper attribution is given to the journal article from which the
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# data were obtained.
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#
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data_9014986
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loop_
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_publ_author_name
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'Engelhardt, H.'
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'Kamb, B.'
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_publ_section_title
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;
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Structure of ice IV, a metastable high-pressure phase
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Note: T = 110 K, synthesized at 4-5.5 kb
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;
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_journal_name_full 'Journal of Chemical Physics'
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_journal_page_first 5887
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_journal_page_last 5899
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_journal_volume 75
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_journal_year 1981
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_chemical_compound_source Synthetic
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_chemical_formula_sum 'H2 O'
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_chemical_name_mineral 'Ice IV'
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_space_group_IT_number 167
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_symmetry_space_group_name_Hall '-P 3* 2n'
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_symmetry_space_group_name_H-M 'R -3 c :R'
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_cell_angle_alpha 70.1
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_cell_angle_beta 70.1
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_cell_angle_gamma 70.1
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_cell_length_a 7.60
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_cell_length_b 7.60
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_cell_length_c 7.60
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_cell_volume 375.394
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_database_code_amcsd 0018368
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_exptl_crystal_density_diffrn 1.275
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_[local]_cod_cif_authors_sg_H-M 'R -3 c'
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_[local]_cod_chemical_formula_sum_orig 'O H2'
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_cod_database_code 9014986
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loop_
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_space_group_symop_operation_xyz
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x,y,z
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1/2-x,1/2-z,1/2-y
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-z,-x,-y
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1/2+y,1/2+x,1/2+z
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y,z,x
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1/2-z,1/2-y,1/2-x
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-x,-y,-z
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1/2+x,1/2+z,1/2+y
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z,x,y
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1/2-y,1/2-x,1/2-z
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-y,-z,-x
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1/2+z,1/2+y,1/2+x
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loop_
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_atom_site_aniso_label
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_atom_site_aniso_U_11
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_atom_site_aniso_U_22
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_atom_site_aniso_U_33
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_atom_site_aniso_U_12
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_atom_site_aniso_U_13
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_atom_site_aniso_U_23
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O1 0.02493 0.01767 0.02275 -0.00508 -0.00944 -0.02227
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O2 0.01815 0.01815 0.01815 -0.01017 -0.01017 -0.01017
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loop_
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_atom_site_label
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_U_iso_or_equiv
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O1 0.38040 -0.11090 -0.23960 1.00000 ?
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O2 0.08550 0.08550 0.08550 1.00000 ?
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H1 0.03000 0.03000 0.03000 0.50000 0.02406
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H2 0.14000 0.18000 0.01000 0.50000 0.02406
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H3 0.21000 0.33000 -0.10000 0.50000 0.02406
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H4 0.30000 -0.01000 -0.28000 0.50000 0.02406
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H5 0.22000 0.11000 -0.34000 0.50000 0.02406
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H6 0.28000 0.41000 -0.02000 0.50000 0.02406
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