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 'Fluorapophyllite-(K)'
loop_
_publ_author_name
'Colville A A'
'Anderson C P'
'Black P M'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 1222
_journal_page_last 1233
_publ_section_title
;
 Refinement of the crystal structure of apophyllite I. X-ray diffraction and
 physical properties
;
_database_code_amcsd 255
_chemical_compound_source 'Phoenix mine, Keweenaw Peninsula, Michigan, USA'
_chemical_formula_sum '(K.84 Na.16) Ca4 Si8 O28 F H16'
_cell_length_a 8.963
_cell_length_b 8.963
_cell_length_c 15.804
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1269.62
_exptl_crystal_density_diffrn  2.366
_symmetry_space_group_name_H-M 'P 4/m n c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '-y,x,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  'y,-x,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-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
K   0.0  0.0  0.5  0.84
Na   0.0  0.0  0.5  0.16
Ca   0.1102  0.246  0.0  1.0
Si   0.2258  0.0864  0.19  1.0
O1   0.3635  0.1365  0.25  1.0
O2   0.0843  0.1899  0.2177  1.0
O3   0.2642  0.102  0.0923  1.0
F   0.0  0.0  0.0  1.0
Wat4   0.2128  0.4498  0.09  1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K   0.02533  0.02533  0.06308  0.0  0.0  0.0
Na   0.02533  0.02533  0.06308  0.0  0.0  0.0
Ca   0.00735  0.00861  0.0076  0.00081  0.0  0.0
Si   0.00697  0.00697  0.01014  -0.00038  -0.00215  0.0
O1   0.01013  0.01013  0.0076  -0.00127  -0.00291  -0.00291
O2   0.00861  0.01304  0.02255  0.00405  -0.00076  -0.00431
O3   0.01229  0.01267  0.01267  0.00127  -0.00291  -0.00139
F   0.00697  0.00697  0.03661  0.0  0.0  0.0
Wat4   0.03344  0.01431  0.01899  -0.00165  -0.00076  -0.00507
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]