| [3028] | 1 | #------------------------------------------------------------------------------ |
|---|
| 2 | #$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $ |
|---|
| 3 | #$Revision: 86000 $ |
|---|
| 4 | #$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016667.cif $ |
|---|
| 5 | #------------------------------------------------------------------------------ |
|---|
| 6 | # |
|---|
| 7 | # This file is available in the Crystallography Open Database (COD), |
|---|
| 8 | # http://www.crystallography.net/. The original data for this entry |
|---|
| 9 | # were provided the American Mineralogist Crystal Structure Database, |
|---|
| 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php |
|---|
| 11 | # |
|---|
| 12 | # The file may be used within the scientific community so long as |
|---|
| 13 | # proper attribution is given to the journal article from which the |
|---|
| 14 | # data were obtained. |
|---|
| 15 | # |
|---|
| 16 | data_9016667 |
|---|
| 17 | loop_ |
|---|
| 18 | _publ_author_name |
|---|
| 19 | 'Kondrashev, Y. D.' |
|---|
| 20 | 'Zaslavskii, A. I.' |
|---|
| 21 | _publ_section_title |
|---|
| 22 | ; |
|---|
| 23 | The structure of the modifications of manganese oxide |
|---|
| 24 | ; |
|---|
| 25 | _journal_name_full 'Izvestiya Akademii Nauk SSSR' |
|---|
| 26 | _journal_page_first 179 |
|---|
| 27 | _journal_page_last 186 |
|---|
| 28 | _journal_volume 15 |
|---|
| 29 | _journal_year 1951 |
|---|
| 30 | _chemical_formula_sum 'Mn O2' |
|---|
| 31 | _space_group_IT_number 87 |
|---|
| 32 | _symmetry_space_group_name_Hall '-I 4' |
|---|
| 33 | _symmetry_space_group_name_H-M 'I 4/m' |
|---|
| 34 | _cell_angle_alpha 90 |
|---|
| 35 | _cell_angle_beta 90 |
|---|
| 36 | _cell_angle_gamma 90 |
|---|
| 37 | _cell_length_a 9.2655 |
|---|
| 38 | _cell_length_b 9.2655 |
|---|
| 39 | _cell_length_c 2.715 |
|---|
| 40 | _cell_volume 274.264 |
|---|
| 41 | _database_code_amcsd 0017792 |
|---|
| 42 | _exptl_crystal_density_diffrn 4.211 |
|---|
| 43 | _cod_original_cell_volume 274.263 |
|---|
| 44 | _cod_database_code 9016667 |
|---|
| 45 | _amcsd_formula_title MnO2 |
|---|
| 46 | loop_ |
|---|
| 47 | _space_group_symop_operation_xyz |
|---|
| 48 | x,y,z |
|---|
| 49 | 1/2+x,1/2+y,1/2+z |
|---|
| 50 | y,-x,-z |
|---|
| 51 | 1/2+y,1/2-x,1/2-z |
|---|
| 52 | -y,x,z |
|---|
| 53 | 1/2-y,1/2+x,1/2+z |
|---|
| 54 | x,y,-z |
|---|
| 55 | 1/2+x,1/2+y,1/2-z |
|---|
| 56 | -x,-y,z |
|---|
| 57 | 1/2-x,1/2-y,1/2+z |
|---|
| 58 | -y,x,-z |
|---|
| 59 | 1/2-y,1/2+x,1/2-z |
|---|
| 60 | y,-x,z |
|---|
| 61 | 1/2+y,1/2-x,1/2+z |
|---|
| 62 | -x,-y,-z |
|---|
| 63 | 1/2-x,1/2-y,1/2-z |
|---|
| 64 | loop_ |
|---|
| 65 | _atom_site_label |
|---|
| 66 | _atom_site_type_symbol |
|---|
| 67 | _atom_site_fract_x |
|---|
| 68 | _atom_site_fract_y |
|---|
| 69 | _atom_site_fract_z |
|---|
| 70 | _atom_site_occupancy |
|---|
| 71 | Mn Mn+4 0.33000 0.15000 0.50000 1.0 |
|---|
| 72 | O1 O-2 0.20500 0.16000 0.00000 1.0 |
|---|
| 73 | O2 O-2 0.45800 0.16000 0.00000 1.0 |
|---|
| 74 | O5 O-2 0.5 0.5 0.5 0.5 |
|---|
