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
_chemical_name_mineral 'Decaborane'
loop_
_publ_author_name
'Kasper J S'
'Lucht C M'
'Harker D'
_journal_name_full 'American Mineralogist'
_journal_volume 33
_journal_year 1948
_journal_page_first 768
_journal_page_last 768
_publ_section_title
;
 The crystal structure of decaborane
;
_database_code_amcsd 46
_chemical_formula_sum 'B5'
_cell_length_a 14.37
_cell_length_b 20.98
_cell_length_c 5.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1715.436
_exptl_crystal_density_diffrn  0.837
_symmetry_space_group_name_H-M 'C 1 1 2/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '1/2+x,y,-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,z'
  '-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
B1   0.033  0.328  0.0
B2   0.109  0.276  0.142
B3   0.109  0.276  -0.142
B4   0.097  0.202  0.0
B5   0.019  0.21  0.228
B6   0.217  0.078  0.5
B7   0.141  0.026  0.642
B8   0.141  0.026  0.358
B9   0.153  -0.048  0.5
B10   0.231  -0.04  0.728
Download Results
File Link Crystal Site/File Type
AMSCD_9140_feff.zip   Zip File, all outputs
feff_9140_Co1_K.inp   Co[0.333333,0.666667,0.25]