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 'Wurtzite-6H'
loop_
_publ_author_name
'Myer G H'
_journal_name_full 'American Mineralogist'
_journal_volume 47
_journal_year 1962
_journal_page_first 977
_journal_page_last 979
_publ_section_title
;
 Hydrothermal wurtzite at Thomaston Dam, Connecticut
;
_database_code_amcsd 115
_chemical_compound_source 'Thomaston Dam, Connecticut'
_chemical_formula_sum 'Zn S'
_cell_length_a 3.812
_cell_length_b 3.812
_cell_length_c 18.68999
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 235.204
_exptl_crystal_density_diffrn  4.128
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1   0.0  0.0  0.0
Zn2   0.333333  0.666667  0.16667
Zn3   0.666667  0.333333  0.333333
S1   0.0  0.0  0.125
S2   0.333333  0.666667  0.29167
S3   0.666667  0.333333  0.45833
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]