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 'Woodhouseite'
loop_
_publ_author_name
'Pabst A'
_journal_name_full 'American Mineralogist'
_journal_volume 32
_journal_year 1947
_journal_page_first 16
_journal_page_last 30
_publ_section_title
;
 Some computations on svanbergite, woodhouseite and alunite
;
_database_code_amcsd 36
_chemical_formula_sum 'Ca Al3 (S P) O14 H6'
_cell_length_a 6.75
_cell_length_b 6.75
_cell_length_c 6.75
_cell_angle_alpha 62.07
_cell_angle_beta 62.07
_cell_angle_gamma 62.07
_cell_volume 227.532
_exptl_crystal_density_diffrn  3.022
_symmetry_space_group_name_H-M 'R -3 m '
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-z,-y'
  '-z,-x,-y'
  'y,x,z'
  'y,z,x'
  '-z,-y,-x'
  '-x,-y,-z'
  'x,z,y'
  'z,x,y'
  '-y,-x,-z'
  '-y,-z,-x'
  'z,y,x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca   0.0  0.0  0.0  1.0
Al   0.5  0.0  0.0  1.0
S   0.31  0.31  0.31  0.5
P   0.31  0.31  0.31  0.5
O1   0.405  0.405  0.405  1.0
O   0.52  0.16  0.16  1.0
O-H   -0.12  0.27  0.27  1.0
Download Results
File Link Crystal Site/File Type
feff_znoh16.cif_Al1_K.inp   Al[0.096775,0.064329,0.980954]
feff_znoh16.cif_Al2_K.inp   Al[0.103577,0.571859,0.466704]
feff_znoh16.cif_Al3_K.inp   Al[0.12274,0.59373,0.98749]
feff_znoh16.cif_Al4_K.inp   Al[0.142097,0.090361,0.47615]
feff_znoh16.cif_Al5_K.inp   Al[0.35695,0.325888,0.004463]
feff_znoh16.cif_Al6_K.inp   Al[0.37462,0.827791,0.546374]
feff_znoh16.cif_Al7_K.inp   Al[0.401924,0.329475,0.519863]
feff_znoh16.cif_Al8_K.inp   Al[0.415404,0.846971,0.053001]
feff_znoh16.cif_Al9_K.inp   Al[0.596187,0.897,0.789587]
feff_znoh16.cif_Al10_K.inp   Al[0.606461,0.936209,0.310733]
feff_znoh16.cif_Al11_K.inp   Al[0.610897,0.414585,0.773738]
feff_znoh16.cif_Al12_K.inp   Al[0.625436,0.424756,0.270052]
feff_znoh16.cif_Al13_K.inp   Al[0.859012,0.679012,0.223513]
feff_znoh16.cif_Al14_K.inp   Al[0.872917,0.154526,0.725179]
feff_znoh16.cif_Al15_K.inp   Al[0.886908,0.654517,0.722339]
feff_znoh16.cif_Al16_K.inp   Al[0.896199,0.166424,0.230256]