Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

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CIF Text:


data_global
_chemical_name_mineral 'Fluorapophyllite-(K)'
loop_
_publ_author_name
'Chao G Y'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 1234
_journal_page_last 1242
_publ_section_title
;
 The refinement of the crystal structure of apophyllite II. Determination of the
 hydrogen positions by X-ray diffraction
 Note: O1-B23 changed to match symmetry constraints
;
_database_code_amcsd 256
_chemical_compound_source 'Mont. St. Hilaire, Quebec, Canada'
_chemical_formula_sum 'K Ca4 Si8 O28 F H16'
_cell_length_a 8.965
_cell_length_b 8.965
_cell_length_c 15.767
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1267.213
_exptl_crystal_density_diffrn  2.378
_symmetry_space_group_name_H-M 'P 4/m n c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '-y,x,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  'y,-x,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K   0.0  0.0  0.5  2.0
Ca   0.1094  0.2466  0.0  2.0
Si   0.2256  0.0865  0.19  2.0
O1   0.3631  0.1369  0.25  2.0
O2   0.0846  0.1891  0.2178  2.0
O3   0.2636  0.1026  0.0923  2.0
F   0.0  0.0  0.0  2.0
O4   0.2131  0.4491  0.0898  2.0
H1   0.4515  0.177  0.0775  0.0442
H2   0.2362  0.4706  0.1198  0.17149
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K   0.03101  0.03101  0.05511  0.0  0.0  0.0
Ca   0.01129  0.01304  0.01229  0.00018  0.0  0.0
Si   0.0093  0.0083  0.01208  0.00013  -0.00042  -8e-05
O1   0.01603  0.01603  0.01671  -0.00257  -0.00197  -0.00197
O2   0.01389  0.01828  0.02475  0.00507  -0.00468  -0.00442
O3   0.02036  0.01757  0.01429  0.00022  -0.00417  -0.0022
F   0.01089  0.01089  0.03249  0.0  0.0  0.0
O4   0.03626  0.0183  0.01825  0.00036  -0.00145  -0.0048