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 'Awaruite'
loop_
_publ_author_name
'Williams K L'
_journal_name_full 'American Mineralogist'
_journal_volume 45
_journal_year 1960
_journal_page_first 450
_journal_page_last 453
_publ_section_title
;
 An association of awaruite with heazlewoodite
;
_database_code_amcsd 92
_chemical_compound_source 'Awarua Bay, New Zealand'
_chemical_formula_sum 'Ni.689 Fe.283 Co.027'
_cell_length_a 3.545
_cell_length_b 3.545
_cell_length_c 3.545
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 44.55
_exptl_crystal_density_diffrn  8.623
_symmetry_space_group_name_H-M 'F m 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'z,-x,y'
  'z,1/2-x,1/2+y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2-x,y'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  'y,-z,x'
  'y,1/2-z,1/2+x'
  '1/2+y,-z,1/2+x'
  '1/2+y,1/2-z,x'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,-z,-y'
  'x,1/2-z,1/2-y'
  '1/2+x,-z,1/2-y'
  '1/2+x,1/2-z,-y'
  '-z,y,x'
  '-z,1/2+y,1/2+x'
  '1/2-z,y,1/2+x'
  '1/2-z,1/2+y,x'
  'y,-x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  '-x,z,y'
  '-x,1/2+z,1/2+y'
  '1/2-x,z,1/2+y'
  '1/2-x,1/2+z,y'
  'z,-y,-x'
  'z,1/2-y,1/2-x'
  '1/2+z,-y,1/2-x'
  '1/2+z,1/2-y,-x'
  '-y,x,z'
  '-y,1/2+x,1/2+z'
  '1/2-y,x,1/2+z'
  '1/2-y,1/2+x,z'
  'x,z,y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  '-z,-y,-x'
  '-z,1/2-y,1/2-x'
  '1/2-z,-y,1/2-x'
  '1/2-z,1/2-y,-x'
  'y,x,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '-x,-z,-y'
  '-x,1/2-z,1/2-y'
  '1/2-x,-z,1/2-y'
  '1/2-x,1/2-z,-y'
  'z,y,x'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  '-y,-x,-z'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  'z,x,-y'
  'z,1/2+x,1/2-y'
  '1/2+z,x,1/2-y'
  '1/2+z,1/2+x,-y'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  'x,y,-z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-z,-x,y'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  'y,z,-x'
  'y,1/2+z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2+y,1/2+z,-x'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-z,x,y'
  '-z,1/2+x,1/2+y'
  '1/2-z,x,1/2+y'
  '1/2-z,1/2+x,y'
  'y,-z,-x'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  '-x,y,z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  '-y,z,x'
  '-y,1/2+z,1/2+x'
  '1/2-y,z,1/2+x'
  '1/2-y,1/2+z,x'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,z,-y'
  '-x,1/2+z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2+z,-y'
  'z,-y,x'
  'z,1/2-y,1/2+x'
  '1/2+z,-y,1/2+x'
  '1/2+z,1/2-y,x'
  '-y,x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  'x,-z,y'
  'x,1/2-z,1/2+y'
  '1/2+x,-z,1/2+y'
  '1/2+x,1/2-z,y'
  '-z,y,-x'
  '-z,1/2+y,1/2-x'
  '1/2-z,y,1/2-x'
  '1/2-z,1/2+y,-x'
  'y,-x,z'
  'y,1/2-x,1/2+z'
  '1/2+y,-x,1/2+z'
  '1/2+y,1/2-x,z'
  '-x,-z,y'
  '-x,1/2-z,1/2+y'
  '1/2-x,-z,1/2+y'
  '1/2-x,1/2-z,y'
  'z,y,-x'
  'z,1/2+y,1/2-x'
  '1/2+z,y,1/2-x'
  '1/2+z,1/2+y,-x'
  '-y,-x,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  'x,z,-y'
  'x,1/2+z,1/2-y'
  '1/2+x,z,1/2-y'
  '1/2+x,1/2+z,-y'
  '-z,-y,x'
  '-z,1/2-y,1/2+x'
  '1/2-z,-y,1/2+x'
  '1/2-z,1/2-y,x'
  'y,x,-z'
  'y,1/2+x,1/2-z'
  '1/2+y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  '-z,-x,-y'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '-y,-z,-x'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni   0.0  0.0  0.0  0.689
Fe   0.0  0.0  0.0  0.283
Co   0.0  0.0  0.0  0.027
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]