Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Select a Structure File
Co: Cobalt
    Acta Crystallographica 1950
Co: Cobalt
    Acta Crystallographica 1950
Co: Cobalt
    Crystal Structures 1963
Co: Cobalt
    Crystal Structures 1963
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Physical Review 1936
Co: Cobalt
    Proceedings of the Physical Society of London 1954
Co: Cobalt
    Proceedings of the Physical Society of London 1954
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co: Cobalt
    Zeitschrift fur Angewandte Physik 1967
Co23: Cobalt
    Zeitschrift fur Metallkunde 1970
Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

Generate XAS Input File

CIF Text:


data_global
_chemical_name_mineral 'Yavapaiite'
loop_
_publ_author_name
'Anthony J W'
'McLean W J'
'Laughon R B'
_journal_name_full 'American Mineralogist'
_journal_volume 57
_journal_year 1972
_journal_page_first 1546
_journal_page_last 1549
_publ_section_title
;
 The crystal structure of yavapaiite: A discussion
;
_database_code_amcsd 295
_chemical_formula_sum 'Fe K S2 O8'
_cell_length_a 8.15
_cell_length_b 5.162
_cell_length_c 7.855
_cell_angle_alpha 90.0
_cell_angle_beta 94.87
_cell_angle_gamma 90.0
_cell_volume 329.269
_exptl_crystal_density_diffrn  2.895
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.0  0.0  0.0  0.0057
K   0.0  0.0  0.5  0.019
S   0.37  0.0  0.202  0.00595
O1   0.2369  0.0  0.0628  0.01127
O2   0.3124  0.0  0.37  0.01887
O3   0.4741  0.233  0.181  0.01368
Download Results
File Link Crystal Site/File Type
AMSCD_9140_feff.zip   Zip File, all outputs
feff_9140_Co1_K.inp   Co[0.333333,0.666667,0.25]