| 1 | #------------------------------------------------------------------------------ |
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| 2 | #$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $ |
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| 3 | #$Revision: 86000 $ |
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| 4 | #$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016667.cif $ |
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| 5 | #------------------------------------------------------------------------------ |
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| 6 | # |
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| 7 | # This file is available in the Crystallography Open Database (COD), |
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| 8 | # http://www.crystallography.net/. The original data for this entry |
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| 9 | # were provided the American Mineralogist Crystal Structure Database, |
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| 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php |
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| 11 | # |
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| 12 | # The file may be used within the scientific community so long as |
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| 13 | # proper attribution is given to the journal article from which the |
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| 14 | # data were obtained. |
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| 15 | # |
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| 16 | data_9016667 |
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| 17 | loop_ |
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| 18 | _publ_author_name |
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| 19 | 'Kondrashev, Y. D.' |
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| 20 | 'Zaslavskii, A. I.' |
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| 21 | _publ_section_title |
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| 22 | ; |
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| 23 | The structure of the modifications of manganese oxide |
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| 24 | ; |
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| 25 | _journal_name_full 'Izvestiya Akademii Nauk SSSR' |
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| 26 | _journal_page_first 179 |
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| 27 | _journal_page_last 186 |
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| 28 | _journal_volume 15 |
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| 29 | _journal_year 1951 |
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| 30 | _chemical_formula_sum 'Mn O2' |
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| 31 | _space_group_IT_number 87 |
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| 32 | _symmetry_space_group_name_Hall '-I 4' |
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| 33 | _symmetry_space_group_name_H-M 'I 4/m' |
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| 34 | _cell_angle_alpha 90 |
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| 35 | _cell_angle_beta 90 |
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| 36 | _cell_angle_gamma 90 |
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| 37 | _cell_length_a 9.815 |
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| 38 | _cell_length_b 9.815 |
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| 39 | _cell_length_c 2.847 |
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| 40 | _cell_volume 274.264 |
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| 41 | _database_code_amcsd 0017792 |
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| 42 | _exptl_crystal_density_diffrn 4.211 |
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| 43 | _cod_original_cell_volume 274.263 |
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| 44 | _cod_database_code 9016667 |
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| 45 | _amcsd_formula_title MnO2 |
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| 46 | loop_ |
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| 47 | _space_group_symop_operation_xyz |
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| 48 | x,y,z |
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| 49 | 1/2+x,1/2+y,1/2+z |
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| 50 | y,-x,-z |
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| 51 | 1/2+y,1/2-x,1/2-z |
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| 52 | -y,x,z |
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| 53 | 1/2-y,1/2+x,1/2+z |
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| 54 | x,y,-z |
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| 55 | 1/2+x,1/2+y,1/2-z |
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| 56 | -x,-y,z |
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| 57 | 1/2-x,1/2-y,1/2+z |
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| 58 | -y,x,-z |
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| 59 | 1/2-y,1/2+x,1/2-z |
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| 60 | y,-x,z |
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| 61 | 1/2+y,1/2-x,1/2+z |
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| 62 | -x,-y,-z |
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| 63 | 1/2-x,1/2-y,1/2-z |
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| 64 | loop_ |
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| 65 | _atom_site_label |
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| 66 | _atom_site_fract_x |
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| 67 | _atom_site_fract_y |
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| 68 | _atom_site_fract_z |
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| 69 | Mn 0.33000 0.15000 0.50000 |
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| 70 | O1 0.20500 0.16000 0.00000 |
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| 71 | O2 0.45800 0.16000 0.00000 |
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