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 'Fluorophlogopite'
loop_
_publ_author_name
'Hazen R M'
'Burnham C W'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 889
_journal_page_last 900
_publ_section_title
;
 The crystal structures of one-layer phlogopite and annite
;
_database_code_amcsd 385
_chemical_formula_sum '(Al1.048 Si2.952) Mg3 K.77 Na.16 Ba.05 O10.7 (F1.3 H.7)'
_cell_length_a 5.3078
_cell_length_b 9.1901
_cell_length_c 10.1547
_cell_angle_alpha 90.0
_cell_angle_beta 100.08
_cell_angle_gamma 90.0
_cell_volume 487.692
_exptl_crystal_density_diffrn  2.869
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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
_atom_site_occupancy
Al   0.5752  0.1668  0.2254  0.262
Si   0.5752  0.1668  0.2254  0.738
Mg1   0.0  0.5  0.5  1.0
Mg2   0.0  0.8315  0.5  1.0
K   0.0  0.0  0.0  0.77
Na   0.0  0.0  0.0  0.16
Ba   0.0  0.0  0.0  0.05
O1   0.8248  0.2307  0.1677  1.0
O2   0.518  0.0  0.1675  1.0
O3   0.6297  0.1664  0.3902  1.0
O-H   0.133  0.0  0.4008  0.35
F   0.133  0.0  0.4008  0.65
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
Al   0.00567  0.00471  0.01114  -0.00024  0.00106  -0.00047
Si   0.00567  0.00471  0.01114  -0.00024  0.00106  -0.00047
Mg1   0.00512  0.00385  0.01418  0.0  0.00212  0.0
Mg2   0.00512  0.00385  0.01469  0.0  0.00185  0.0
K   0.02836  0.02824  0.03595  0.0  0.00344  0.0
Na   0.02836  0.02824  0.03595  0.0  0.00344  0.0
Ba   0.02836  0.02824  0.03595  0.0  0.00344  0.0
O1   0.01439  0.01626  0.01924  -0.00462  0.00344  -0.00093
O2   0.02061  0.01112  0.01418  0.0  -0.00026  0.0
O3   0.0065  0.00471  0.01317  0.0  0.00212  -0.00093
O-H   0.00844  0.00727  0.01469  0.0  0.00212  0.0
F   0.00844  0.00727  0.01469  0.0  0.00212  0.0