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--- fileformat:cif [2018/10/15 21:03] – estelle
+++ fileformat:cif [2019/02/18 11:11] (current) – external edit 127.0.0.1
@@ Line 15: / Line 15: @@
 CIF files can used when [[processing:synthetic_dataset|creating synthetic datasets]] with [[software:polyxsim|PolyXSim]] for testing and learning Multigrain XRD.
-==== Example of CIF file for Olivine ====
+Specific examples:
+  * [[fileformat:olivinecif|Olivine in Pnma]]
-We made a CIF file for olivine in the Pnma space group.
-<code>
-data_Olivine
-_audit_creation_method     'manual editing'
-_chemical_name_systematic
-;
-Forsterite
-;
-_chemical_formula_sum '(Mg2) Si O4'
-_cell_length_a 10.1902
-_cell_length_b 5.9783
-_cell_length_c 4.7534
-_cell_angle_alpha 90
-_cell_angle_beta 90
-_cell_angle_gamma 90
-_cell_volume 289.58
-_symmetry_cell_setting     'Orthorhombic'
-_symmetry_space_group_name_H-M 'P n m a'
-loop_
-_space_group_symop_operation_xyz
-  'x,y,z'
-  'x,y,1/2-z'
-  '-x,-y,1/2+z'
-  '1/2+x,1/2-y,1/2+z'
-  '1/2-x,1/2+y,1/2-z'
-  '1/2-x,1/2+y,z'
-  '1/2+x,1/2-y,-z'
-  '-x,-y,-z'
-loop_
-    _atom_type_symbol
-    _atom_type_description
-    'Mg' 'Mg'
-    'Si' 'Si'
-    'O' 'O'
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_z
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_occupancy
-Mg1   'Mg' 0.00000   0.00000   0.00000   1.00000
-Mg2   'Mg' 0.99090   0.27650   0.25000   1.00000
-Si   'Si' 0.42780   0.09480   0.25000   1.00000
-O1   'O' 0.76700   0.09250   0.25000   1.00000
-O2   'O' 0.21540   0.44810   0.25000   1.00000
-O3   'O' 0.28100   0.16400   0.03350   1.00000
-</code>
-But it do not work right. Some atoms are in double in the unit cell.
-Here is the correction :
-<code>
-data_global
-_chemical_name_mineral 'Forsterite'
-loop_
-_publ_author_name
-'Miyake M'
-'Nakamura H'
-'Kojima H'
-'Marumo F'
-_journal_name_full 'American Mineralogist'
-_journal_volume 72
-_journal_year 1987
-_journal_page_first 594
-_journal_page_last 598
-_publ_section_title
-;
-;
-_database_code_amcsd 0001089
-_chemical_formula_sum 'Mg2 Si O4'
-_cell_length_c 4.779
-_cell_length_a 10.277
-_cell_length_b 5.995
-_cell_angle_alpha 90
-_cell_angle_beta 90
-_cell_angle_gamma 90
-_cell_volume 294.437
-_exptl_crystal_density_diffrn      4.271
-_symmetry_space_group_name_H-M 'P n m a'
-loop_
-_space_group_symop_operation_xyz
-  'x,y,z'
-  'x,1/2-y,z'
-  '-x,1/2+y,-z
-  '1/2-x,1/2+y,1/2+z'
-  '1/2+x,1/2-y,1/2-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_z
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_occupancy
-Mg1   0.00000   0.00000   0.00000   1.0000
-Mg2   0.99090   0.27650   0.25000   1.0000
-Si   0.42780   0.09480   0.25000   1.00000
-O1   0.76700   0.09250   0.25000   1.00000
-O2   0.21540   0.44810   0.25000   1.00000
-O3   0.28100   0.16400   0.03350   1.00000
-</code>