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 'Phoenicochroite'
loop_
_publ_author_name
'Williams S A'
'McLean W J'
'Anthony J W'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 784
_journal_page_last 792
_publ_section_title
;
 A study of phoenicochroite - its structure and properties
;
_database_code_amcsd 204
_chemical_formula_sum 'Pb2 Cr O5'
_cell_length_a 14.001
_cell_length_b 5.675
_cell_length_c 7.137
_cell_angle_alpha 90.0
_cell_angle_beta 115.22
_cell_angle_gamma 90.0
_cell_volume 513.021
_exptl_crystal_density_diffrn  7.074
_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_U_iso_or_equiv
Pb1   0.4794  0.0  0.2328  0.01039
Pb2   0.3569  0.5  0.387  0.01191
Cr   0.1693  0.0  0.1593  0.01229
O1   0.093  0.0  0.8984  0.03546
O2   0.2989  0.0  0.2005  0.01773
O3   0.1448  0.2345  0.2662  0.03293
O4   0.5  0.2413  0.5  0.02533
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]