Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Select a Structure File
Pt: Platinum
    Crystal Structures 1963
Pt: Platinum
    Philosophical Magazine 1933
Pt: Platinum
    Physical Review 1925
Pt: Platinum
    Zeitschrift fur Physikalische Chemie 1927
Pt: Platinum
    Zeitschrift fur Physikalische Chemie 1926
Pt: Platinum
    Physical Review 1921
Pt: Platinum
    Physical Review 1921
Pt: Platinum
    Physical Review 1925
Pt: Platinum
    Zeitschrift fur Physik 1923
Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

Generate XAS Input File

CIF Text:


data_global
_chemical_name_mineral 'Stilbite-Na'
loop_
_publ_author_name
'Slaughter M'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 387
_journal_page_last 397
_publ_section_title
;
 Crystal structure of stilbite
;
_database_code_amcsd 201
_chemical_formula_sum 'Si6.64 Al2.42 Ca.84 Na.75 O24.12 H12.24'
_cell_length_a 13.69
_cell_length_b 18.25
_cell_length_c 11.31
_cell_angle_alpha 90.0
_cell_angle_beta 128.2
_cell_angle_gamma 90.0
_cell_volume 2220.611
_exptl_crystal_density_diffrn  2.097
_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_occupancy
_atom_site_U_iso_or_equiv
Si1   0.9828  0.196  0.2421  0.66  0.01115
Al1   0.9828  0.196  0.2421  0.34  0.01115
Si2   0.2646  0.3093  0.261  0.76  0.00975
Al2   0.2646  0.3093  0.261  0.24  0.00975
Si3   0.1892  0.0889  0.4841  0.73  0.0114
Al3   0.1892  0.0889  0.4841  0.28  0.0114
Si4   0.111  0.3168  0.5004  0.78  0.0095
Al4   0.111  0.3168  0.5004  0.23  0.0095
Si5   0.0  0.2623  0.0  0.78  0.01608
Al5   0.0  0.2623  0.0  0.24  0.01608
Ca   0.2806  0.0  0.0959  0.84  0.02913
Na   0.2806  0.0  0.0959  0.16  0.04179
Na1   0.4861  0.0721  0.9535  0.195  0.04179
Na2   0.126  0.055  0.725  0.03  0.04179
Na3   0.035  0.035  0.542  0.04  0.04179
Na4   0.475  0.056  0.579  0.03  0.04179
O1   0.9635  0.2078  0.0843  1.0  0.01874
O2   0.1158  0.3154  0.119  1.0  0.01684
O3   0.0499  0.2673  0.3508  1.0  0.02596
O4   0.0614  0.1191  0.3223  1.0  0.0228
O5   0.2938  0.2307  0.3456  1.0  0.02102
O6   0.3036  0.3787  0.3755  1.0  0.02254
O7   0.341  0.3165  0.1934  1.0  0.01963
O8   0.3153  0.1126  0.5012  1.0  0.02381
O9   0.1863  0.0  0.4872  1.0  0.02482
O10   0.0  0.3509  0.5  1.0  0.019
Wat1   0.3337  0.1241  0.1038  0.82  0.05066
Wat2   0.1479  0.0793  0.1168  0.65  0.05446
Wat3   0.1007  0.0  0.8385  0.88  0.04939
Wat4   0.3668  0.0  0.3554  0.84  0.05193
Wat5   0.513  0.0  0.2472  0.64  0.05193
Wat6   0.3281  0.0209  0.896  0.41  0.05193
Download Results
File Link Crystal Site/File Type
feff_tetrametallic_cubane_1420428_upd.cif_Cu1_K.inp   Cu[0.90315,0.22185,0.14379]
feff_tetrametallic_cubane_1420428_upd.cif_Cu2_K.inp   Cu[0.87151,0.16407,0.26933]
feff_tetrametallic_cubane_1420428_upd.cif_Cu3_K.inp   Cu[0.12974,0.28553,0.2647]
feff_tetrametallic_cubane_1420428_upd.cif_Cu4_K.inp   Cu[0.9775,0.40998,0.25884]