Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

Generate XAS Input File

CIF Text:


data_global
_amcsd_formula_title 'K2S2O6'
loop_
_publ_author_name
'Huggins M L'
'Frank G O'
_journal_name_full 'American Mineralogist'
_journal_volume 16
_journal_year 1931
_journal_page_first 580
_journal_page_last 591
_publ_section_title
;
 The crystal structure of potassium dithionate, K2S2O6
 Note: coordinates revised according to Am Min 18 (1933) 455-457
;
_database_code_amcsd 9
_chemical_formula_sum 'S K O3'
_cell_length_a 9.82
_cell_length_b 9.82
_cell_length_c 6.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 531.142
_exptl_crystal_density_diffrn  2.235
_symmetry_space_group_name_H-M 'P 3 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1   0.0  0.0  0.16
S2   0.333333  0.666667  0.59
S3   0.333333  0.666667  0.27
K1   0.375  0.375  0.0
K2   0.69  0.69  0.5
O1   0.165  0.11  0.23
O2   0.615  0.17  0.34
O3   0.505  0.21  0.8
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]