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 'Cervantite'
loop_
_publ_author_name
'Gopalakrishnan P S'
'Manohar H'
_journal_name_full 'Crystal Structure Communications'
_journal_volume 4
_journal_year 1975
_journal_page_first 203
_journal_page_last 206
_publ_section_title
;
 Cervantite, alpha-Sb2O4
;
_database_code_amcsd 12331
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Sb O2'
_cell_length_a 5.436
_cell_length_b 4.81
_cell_length_c 11.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 307.491
_exptl_crystal_density_diffrn  6.642
_symmetry_space_group_name_H-M 'P n a 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1   0.0214  -0.0346  0.0
Sb2   0.3728  -0.0006  0.2527
O1   0.3247  0.1608  0.407
O2   0.3546  -0.1621  0.094
O3   0.166  -0.301  0.3043
O4   0.0744  0.188  0.1907
Download Results
File Link Crystal Site/File Type
AMSCD_11728_feff.zip   Zip File, all outputs
feff_Ni_Fm-3m_2100649.cif_Ni1_K.inp   Ni[0.0,0.0,0.0]