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 'Manganostibite'
loop_
_publ_author_name
'Moore P B'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 1489
_journal_page_last 1499
_publ_section_title
;
 Manganostibite: A novel cubic close-packed structure type
;
_database_code_amcsd 210
_chemical_formula_sum 'Sb As Mn7 O12'
_cell_length_a 8.727
_cell_length_b 18.847
_cell_length_c 6.062
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 997.064
_exptl_crystal_density_diffrn  5.151
_symmetry_space_group_name_H-M 'I b m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb   0.25  0.25  0.25  0.00405
As   0.3678  0.0  0.75  0.00633
Mn1   0.3817  0.1746  0.75  0.00494
Mn2   0.0  0.0  0.0  0.00583
Mn3   0.0  0.1575  0.0  0.00633
Mn4   0.2794  0.0821  0.25  0.00836
O1   0.0228  0.0755  0.25  0.00722
O2   0.0236  0.24  0.25  0.00595
O3   -0.0265  0.428  0.25  0.0057
O4   0.2589  0.0  -0.0193  0.0076
O5   0.2538  0.1728  0.0268  0.0038
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]