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 'Eudidymite'
loop_
_publ_author_name
'Ito T'
_journal_name_full 'American Mineralogist'
_journal_volume 32
_journal_year 1947
_journal_page_first 442
_journal_page_last 453
_publ_section_title
;
 The structure of eudidymite (HNaBeSi3O8)
 Note: this structure does not make any sense
;
_database_code_amcsd 43
_chemical_formula_sum 'Na Be Si3 O8 H'
_cell_length_a 12.62
_cell_length_b 7.37
_cell_length_c 13.99
_cell_angle_alpha 90.0
_cell_angle_beta 103.72
_cell_angle_gamma 90.0
_cell_volume 1264.073
_exptl_crystal_density_diffrn  2.577
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-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
Na1   0.0  0.03  0.25
Na2   0.5  0.03  0.25
Be   0.427  0.13  0.32
Si1   0.063  0.415  0.312
Si2   0.563  0.415  0.312
Si3   0.241  0.122  0.243
O1   0.052  0.03  0.396
O2   0.552  0.03  0.396
O3   0.0  0.275  0.25
O4   0.5  0.275  0.25
O5   0.161  0.03  0.19
O6   0.661  0.03  0.19
O7   0.208  0.315  0.372
O8   0.708  0.315  0.372
O-H   0.303  0.19  0.494
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]