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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,53 +1,56 @@ | ||
| # Part of the Crystallography Open Database | ||
| # All data on this site have been placed in the public domain by the | ||
| # contributors. | ||
| #------------------------------------------------------------------------------ | ||
| #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ | ||
| #$Revision: 966 $ | ||
| #$URL: svn://cod.ibt.lt/cod/cif/2/2101182.cif $ | ||
| #------------------------------------------------------------------------------ | ||
| # | ||
| # This file is available in the Crystallography Open Database (COD), | ||
| # http://www.crystallography.net/. The original data for this entry | ||
| # were provided by IUCr Journals, http://journals.iucr.org/. | ||
| # | ||
| # The file may be used within the scientific community so long as | ||
| # proper attribution is given to the journal article from which the | ||
| # data were obtained. | ||
| # | ||
| data_2101182 | ||
| # generated using pymatgen | ||
| data_LiNbO3 | ||
| _symmetry_space_group_name_H-M 'P 1' | ||
| _cell_length_a 5.22298993 | ||
| _cell_length_b 5.22298993 | ||
| _cell_length_c 14.12924231 | ||
| _cell_angle_alpha 90.00000000 | ||
| _cell_angle_beta 90.00000000 | ||
| _cell_angle_gamma 120.00000000 | ||
| _symmetry_Int_Tables_number 1 | ||
| _chemical_formula_structural LiNbO3 | ||
| _chemical_formula_sum 'Li6 Nb6 O18' | ||
| _cell_volume 333.80119136 | ||
| _cell_formula_units_Z 6 | ||
| loop_ | ||
| _publ_author_name | ||
| 'Boysen, H.' | ||
| 'Altorfer, F.' | ||
| _publ_section_title | ||
| ; | ||
| A neutron powder investigation of the high-temperature structure and | ||
| phase transition in LiNbO~3~ | ||
| ; | ||
| _journal_issue 4 | ||
| _journal_name_full 'Acta Crystallographica Section B' | ||
| _journal_page_first 405 | ||
| _journal_page_last 414 | ||
| _journal_volume 50 | ||
| _journal_year 1994 | ||
| _chemical_formula_sum 'Li Nb O3' | ||
| _symmetry_cell_setting trigonal | ||
| _symmetry_space_group_name_H-M 'R 3 c {rhombohedral axes}' | ||
| _cell_angle_alpha 90 | ||
| _cell_angle_beta 90 | ||
| _cell_angle_gamma 120 | ||
| _cell_formula_units_Z 6 | ||
| _cell_length_a 5.2719(8) | ||
| _cell_length_b 5.2719(8) | ||
| _cell_length_c 13.8601(8) | ||
| _[local]_cod_data_source_file se0126.cif | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 'x, y, z' | ||
| loop_ | ||
| _atom_site_label | ||
| _atom_site_fract_x | ||
| _atom_site_fract_y | ||
| _atom_site_fract_z | ||
| Li .0000 .0000 .2762(13) | ||
| Nb .0000 .0000 .0093(7) | ||
| O(1) .0569(9) .3297(15) .0833 | ||
| _cod_database_code 2101182 | ||
| _atom_site_type_symbol | ||
| _atom_site_label | ||
| _atom_site_symmetry_multiplicity | ||
| _atom_site_fract_x | ||
| _atom_site_fract_y | ||
| _atom_site_fract_z | ||
| _atom_site_occupancy | ||
| Li Li1 1 0.666667 0.333333 0.050502 1 | ||
| Li Li2 1 0.000000 0.000000 0.217168 1 | ||
| Li Li3 1 0.333333 0.666667 0.383835 1 | ||
| Li Li4 1 0.666667 0.333333 0.550502 1 | ||
| Li Li5 1 0.000000 0.000000 0.717168 1 | ||
| Li Li6 1 0.333333 0.666667 0.883835 1 | ||
| Nb Nb7 1 0.666667 0.333333 0.332564 1 | ||
| Nb Nb8 1 0.333333 0.666667 0.165897 1 | ||
| Nb Nb9 1 0.333333 0.666667 0.665897 1 | ||
| Nb Nb10 1 0.000000 0.000000 0.499231 1 | ||
| Nb Nb11 1 0.000000 0.000000 0.999231 1 | ||
| Nb Nb12 1 0.666667 0.333333 0.832564 1 | ||
| O O13 1 0.009949 0.379633 0.270000 1 | ||
| O O14 1 0.369684 0.990051 0.270000 1 | ||
| O O15 1 0.620367 0.630316 0.270000 1 | ||
| O O16 1 0.676615 0.963649 0.103334 1 | ||
| O O17 1 0.287034 0.323385 0.103334 1 | ||
| O O18 1 0.036351 0.712966 0.103334 1 | ||
| O O19 1 0.676615 0.712966 0.603334 1 | ||
| O O20 1 0.036351 0.323385 0.603334 1 | ||
| O O21 1 0.287034 0.963649 0.603334 1 | ||
| O O22 1 0.343282 0.296983 0.436667 1 | ||
| O O23 1 0.953701 0.656718 0.436667 1 | ||
| O O24 1 0.703017 0.046299 0.436667 1 | ||
| O O25 1 0.343282 0.046299 0.936667 1 | ||
| O O26 1 0.703017 0.656718 0.936667 1 | ||
| O O27 1 0.953701 0.296983 0.936667 1 | ||
| O O28 1 0.009949 0.630316 0.770000 1 | ||
| O O29 1 0.620367 0.990051 0.770000 1 | ||
| O O30 1 0.369684 0.379633 0.770000 1 |
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