Upload 2 files

example_cif/Al2O3_1000017.cif

@@ -0,0 +1,116 @@
+#------------------------------------------------------------------------------
+#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
+#$Revision: 201954 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000017.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1000017
+loop_
+_publ_author_name
+'Tsirelson, V G'
+'Antipin, M Y'
+'Gerr, R G'
+'Ozerov, R P'
+'Struchkov, Y T'
+_publ_section_title
+;
+Ruby structure peculiarities derived from X-ray data. Localization of
+chromium atoms and electron deformation density
+;
+_journal_coden_ASTM              PSSABA
+_journal_name_full
+;
+Physica Status Solidi, Sectio A: Applied Research
+;
+_journal_page_first              425
+_journal_page_last               433
+_journal_paper_doi               10.1002/pssa.2210870204
+_journal_volume                  87
+_journal_year                    1985
+_chemical_formula_structural     'Al2 O3'
+_chemical_formula_sum            'Al2 O3'
+_chemical_name_mineral           Corundum
+_chemical_name_systematic        'Aluminium oxide'
+_space_group_IT_number           167
+_symmetry_cell_setting           trigonal
+_symmetry_space_group_name_Hall  '-R 3 2"c'
+_symmetry_space_group_name_H-M   'R -3 c :H'
+_audit_creation_date             102-05-16
+_cell_angle_alpha                90
+_cell_angle_beta                 90
+_cell_angle_gamma                120
+_cell_formula_units_Z            6
+_cell_length_a                   4.7606(5)
+_cell_length_b                   4.7606(5)
+_cell_length_c                   12.994(1)
+_cell_volume                     255.0
+_refine_ls_R_factor_all          0.063
+_cod_original_sg_symbol_H-M      'R -3 c'
+_cod_database_code               1000017
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+-y,x-y,z
+y-x,-x,z
+-y,-x,1/2+z
+x,x-y,1/2+z
+y-x,y,1/2+z
+-x,-y,-z
+y,y-x,-z
+x-y,x,-z
+y,x,1/2-z
+-x,y-x,1/2-z
+x-y,-y,1/2-z
+1/3+x,2/3+y,2/3+z
+2/3+x,1/3+y,1/3+z
+1/3-y,2/3+x-y,2/3+z
+2/3-y,1/3+x-y,1/3+z
+1/3-x+y,2/3-x,2/3+z
+2/3-x+y,1/3-x,1/3+z
+1/3-y,2/3-x,1/6+z
+2/3-y,1/3-x,5/6+z
+1/3+x,2/3+x-y,1/6+z
+2/3+x,1/3+x-y,5/6+z
+1/3-x+y,2/3+y,1/6+z
+2/3-x+y,1/3+y,5/6+z
+1/3-x,2/3-y,2/3-z
+2/3-x,1/3-y,1/3-z
+1/3+y,2/3-x+y,2/3-z
+2/3+y,1/3-x+y,1/3-z
+1/3+x-y,2/3+x,2/3-z
+2/3+x-y,1/3+x,1/3-z
+1/3+y,2/3+x,1/6-z
+2/3+y,1/3+x,5/6-z
+1/3-x,2/3-x+y,1/6-z
+2/3-x,1/3-x+y,5/6-z
+1/3+x-y,2/3-y,1/6-z
+2/3+x-y,1/3-y,5/6-z
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+O1 O2- 18 e 0.69365(3) 0. 0.25 1. 0 d
+Al1 Al3+ 12 c 0. 0. 0.35217(1) 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+O2- -2.000
+Al3+ 3.000
+loop_
+_cod_related_entry_id
+_cod_related_entry_database
+_cod_related_entry_code
+1 ChemSpider 8164808

example_cif/NaCl_1000041.cif

@@ -0,0 +1,259 @@
+#------------------------------------------------------------------------------
+#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
+#$Revision: 130149 $
+#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000041.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1000041
+loop_
+_publ_author_name
+'Abrahams, S C'
+'Bernstein, J L'
+_publ_section_title
+;
+Accuracy of an automatic diffractometer. measurement of the sodium
+chloride structure factors
+;
+_journal_coden_ASTM              ACCRA9
+_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
+_journal_page_first              926
+_journal_page_last               932
+_journal_paper_doi               10.1107/S0365110X65002244
+_journal_volume                  18
+_journal_year                    1965
+_chemical_formula_structural     'Na Cl'
+_chemical_formula_sum            'Cl Na'
+_chemical_name_systematic        'Sodium chloride'
+_space_group_IT_number           225
+_symmetry_cell_setting           cubic
+_symmetry_Int_Tables_number      225
+_symmetry_space_group_name_Hall  '-F 4 2 3'
+_symmetry_space_group_name_H-M   'F m -3 m'
+_cell_angle_alpha                90
+_cell_angle_beta                 90
+_cell_angle_gamma                90
+_cell_formula_units_Z            4
+_cell_length_a                   5.62
+_cell_length_b                   5.62
+_cell_length_c                   5.62
+_cell_volume                     177.5
+_refine_ls_R_factor_all          0.022
+_cod_database_code               1000041
+loop_
+_symmetry_equiv_pos_as_xyz
+x,y,z
+y,z,x
+z,x,y
+x,z,y
+y,x,z
+z,y,x
+x,-y,-z
+y,-z,-x
+z,-x,-y
+x,-z,-y
+y,-x,-z
+z,-y,-x
+-x,y,-z
+-y,z,-x
+-z,x,-y
+-x,z,-y
+-y,x,-z
+-z,y,-x
+-x,-y,z
+-y,-z,x
+-z,-x,y
+-x,-z,y
+-y,-x,z
+-z,-y,x
+-x,-y,-z
+-y,-z,-x
+-z,-x,-y
+-x,-z,-y
+-y,-x,-z
+-z,-y,-x
+-x,y,z
+-y,z,x
+-z,x,y
+-x,z,y
+-y,x,z
+-z,y,x
+x,-y,z
+y,-z,x
+z,-x,y
+x,-z,y
+y,-x,z
+z,-y,x
+x,y,-z
+y,z,-x
+z,x,-y
+x,z,-y
+y,x,-z
+z,y,-x
+x,1/2+y,1/2+z
+1/2+x,y,1/2+z
+1/2+x,1/2+y,z
+y,1/2+z,1/2+x
+1/2+y,z,1/2+x
+1/2+y,1/2+z,x
+z,1/2+x,1/2+y
+1/2+z,x,1/2+y
+1/2+z,1/2+x,y
+x,1/2+z,1/2+y
+1/2+x,z,1/2+y
+1/2+x,1/2+z,y
+y,1/2+x,1/2+z
+1/2+y,x,1/2+z
+1/2+y,1/2+x,z
+z,1/2+y,1/2+x
+1/2+z,y,1/2+x
+1/2+z,1/2+y,x
+x,1/2-y,1/2-z
+1/2+x,-y,1/2-z
+1/2+x,1/2-y,-z
+y,1/2-z,1/2-x
+1/2+y,-z,1/2-x
+1/2+y,1/2-z,-x
+z,1/2-x,1/2-y
+1/2+z,-x,1/2-y
+1/2+z,1/2-x,-y
+x,1/2-z,1/2-y
+1/2+x,-z,1/2-y
+1/2+x,1/2-z,-y
+y,1/2-x,1/2-z
+1/2+y,-x,1/2-z
+1/2+y,1/2-x,-z
+z,1/2-y,1/2-x
+1/2+z,-y,1/2-x
+1/2+z,1/2-y,-x
+-x,1/2+y,1/2-z
+1/2-x,y,1/2-z
+1/2-x,1/2+y,-z
+-y,1/2+z,1/2-x
+1/2-y,z,1/2-x
+1/2-y,1/2+z,-x
+-z,1/2+x,1/2-y
+1/2-z,x,1/2-y
+1/2-z,1/2+x,-y
+-x,1/2+z,1/2-y
+1/2-x,z,1/2-y
+1/2-x,1/2+z,-y
+-y,1/2+x,1/2-z
+1/2-y,x,1/2-z
+1/2-y,1/2+x,-z
+-z,1/2+y,1/2-x
+1/2-z,y,1/2-x
+1/2-z,1/2+y,-x
+-x,1/2-y,1/2+z
+1/2-x,-y,1/2+z
+1/2-x,1/2-y,z
+-y,1/2-z,1/2+x
+1/2-y,-z,1/2+x
+1/2-y,1/2-z,x
+-z,1/2-x,1/2+y
+1/2-z,-x,1/2+y
+1/2-z,1/2-x,y
+-x,1/2-z,1/2+y
+1/2-x,-z,1/2+y
+1/2-x,1/2-z,y
+-y,1/2-x,1/2+z
+1/2-y,-x,1/2+z
+1/2-y,1/2-x,z
+-z,1/2-y,1/2+x
+1/2-z,-y,1/2+x
+1/2-z,1/2-y,x
+-x,1/2-y,1/2-z
+1/2-x,-y,1/2-z
+1/2-x,1/2-y,-z
+-y,1/2-z,1/2-x
+1/2-y,-z,1/2-x
+1/2-y,1/2-z,-x
+-z,1/2-x,1/2-y
+1/2-z,-x,1/2-y
+1/2-z,1/2-x,-y
+-x,1/2-z,1/2-y
+1/2-x,-z,1/2-y
+1/2-x,1/2-z,-y
+-y,1/2-x,1/2-z
+1/2-y,-x,1/2-z
+1/2-y,1/2-x,-z
+-z,1/2-y,1/2-x
+1/2-z,-y,1/2-x
+1/2-z,1/2-y,-x
+-x,1/2+y,1/2+z
+1/2-x,y,1/2+z
+1/2-x,1/2+y,z
+-y,1/2+z,1/2+x
+1/2-y,z,1/2+x
+1/2-y,1/2+z,x
+-z,1/2+x,1/2+y
+1/2-z,x,1/2+y
+1/2-z,1/2+x,y
+-x,1/2+z,1/2+y
+1/2-x,z,1/2+y
+1/2-x,1/2+z,y
+-y,1/2+x,1/2+z
+1/2-y,x,1/2+z
+1/2-y,1/2+x,z
+-z,1/2+y,1/2+x
+1/2-z,y,1/2+x
+1/2-z,1/2+y,x
+x,1/2-y,1/2+z
+1/2+x,-y,1/2+z
+1/2+x,1/2-y,z
+y,1/2-z,1/2+x
+1/2+y,-z,1/2+x
+1/2+y,1/2-z,x
+z,1/2-x,1/2+y
+1/2+z,-x,1/2+y
+1/2+z,1/2-x,y
+x,1/2-z,1/2+y
+1/2+x,-z,1/2+y
+1/2+x,1/2-z,y
+y,1/2-x,1/2+z
+1/2+y,-x,1/2+z
+1/2+y,1/2-x,z
+z,1/2-y,1/2+x
+1/2+z,-y,1/2+x
+1/2+z,1/2-y,x
+x,1/2+y,1/2-z
+1/2+x,y,1/2-z
+1/2+x,1/2+y,-z
+y,1/2+z,1/2-x
+1/2+y,z,1/2-x
+1/2+y,1/2+z,-x
+z,1/2+x,1/2-y
+1/2+z,x,1/2-y
+1/2+z,1/2+x,-y
+x,1/2+z,1/2-y
+1/2+x,z,1/2-y
+1/2+x,1/2+z,-y
+y,1/2+x,1/2-z
+1/2+y,x,1/2-z
+1/2+y,1/2+x,-z
+z,1/2+y,1/2-x
+1/2+z,y,1/2-x
+1/2+z,1/2+y,-x
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+_atom_site_calc_flag
+Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
+Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Na1+ 1.000
+Cl1- -1.000