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 'Eudidymite'
loop_
_publ_author_name
'Fang J H'
'Robinson P D'
'Ohya Y'
_journal_name_full 'American Mineralogist'
_journal_volume 57
_journal_year 1972
_journal_page_first 1345
_journal_page_last 1354
_publ_section_title
;
 Redetermination of the crystal structure of eudidymite and its dimorphic
 relationship to epididymite
;
_database_code_amcsd 293
_chemical_formula_sum 'Na Be Si3 O8 H'
_cell_length_a 12.63
_cell_length_b 7.38
_cell_length_c 14.02
_cell_angle_alpha 90.0
_cell_angle_beta 103.72
_cell_angle_gamma 90.0
_cell_volume 1269.508
_exptl_crystal_density_diffrn  2.566
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-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
Na   0.0287  0.3405  0.9282  0.03255
Be   0.1677  0.3228  0.4969  0.01368
Si1   0.2038  0.0199  0.6416  0.00963
Si2   0.2518  0.1027  0.8665  0.00988
Si3   0.0297  0.0933  0.3618  0.01039
O1   0.0732  0.0329  0.6266  0.01355
O2   0.2401  0.18  0.1152  0.01887
O3   0.241  0.165  0.5715  0.01507
O4   0.2368  0.4392  0.2447  0.0209
O5   0.1549  0.4984  0.0558  0.01469
O6   0.1292  0.0519  0.8755  0.01418
O7   0.0  0.1732  0.25  0.01912
O8   0.0526  0.2561  0.4373  0.01659
Wat   0.0  0.4322  0.75  0.03838
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]