Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

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CIF Text:


data_global
_chemical_name_mineral 'Sodicgedrite'
loop_
_publ_author_name
'Papike J J'
'Ross M'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 1945
_journal_page_last 1972
_publ_section_title
;
 Gedrites: Crystal structures and intracrystalline cation distributions
 sample 002
;
_database_code_amcsd 216
_chemical_formula_sum 'Si5.96 Al3.4 Mg3.05 Fe2.53 Ca.04 Na.54 O24'
_cell_length_a 18.601
_cell_length_b 17.839
_cell_length_c 5.284
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1753.354
_exptl_crystal_density_diffrn  3.305
_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_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1A   0.2323  -0.1626  -0.4505  0.73  0.00709
Al1A   0.2323  -0.1626  -0.4505  0.27  0.00709
Si1B   0.0199  -0.1641  0.3018  0.56  0.00633
Al1B   0.0199  -0.1641  0.3018  0.44  0.00633
Si2A   0.2282  -0.0759  0.0509  0.98  0.00557
Al2A   0.2282  -0.0759  0.0509  0.02  0.00557
Si2B   0.0268  -0.0799  -0.1947  0.71  0.00747
Al2B   0.0268  -0.0799  -0.1947  0.29  0.00747
Mg1   0.1242  0.1603  0.3705  0.67  0.00899
Fe1   0.1242  0.1603  0.3705  0.33  0.00899
Al2   0.1247  0.0724  -0.129  0.68  0.0038
Mg2   0.1247  0.0724  -0.129  0.23  0.0038
Fe2   0.1247  0.0724  -0.129  0.09  0.0038
Mg3   0.1243  0.25  -0.1294  0.61  0.00722
Fe3   0.1243  0.25  -0.1294  0.39  0.00722
Fe4   0.1184  -0.0153  0.3635  0.65  0.00785
Mg4   0.1184  -0.0153  0.3635  0.32  0.00785
Ca4   0.1184  -0.0153  0.3635  0.02  0.00785
Na4   0.1184  -0.0153  0.3635  0.01  0.00785
Na   0.1171  -0.25  0.848  0.52  0.01938
O1A   0.179  0.1581  0.0315  1.0  0.00988
O1B   0.0701  0.1568  -0.29  1.0  0.00963
O2A   0.185  0.0731  -0.4409  1.0  0.01013
O2B   0.0635  0.0739  0.1808  1.0  0.01077
O3A   0.1811  0.25  -0.4662  1.0  0.00975
O3B   0.0701  0.25  0.2111  1.0  0.0114
O4A   0.1863  0.0028  0.0445  1.0  0.01077
O4B   0.0685  -0.0049  -0.2986  1.0  0.01089
O5A   0.1973  -0.11  0.3215  1.0  0.00988
O5B   0.0545  -0.1014  0.0989  1.0  0.01279
O6A   0.203  -0.132  -0.1763  1.0  0.01418
O6B   0.0473  -0.1461  -0.4036  1.0  0.01393
O7A   0.205  -0.25  0.5141  1.0  0.01494
O7B   0.0453  -0.25  0.2154  1.0  0.00975
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]