Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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

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CIF Text:


data_global
_chemical_name_mineral 'Ferrowyllieite'
loop_
_publ_author_name
'Moore P B'
'Molin-Case J'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 280
_journal_page_last 290
_publ_section_title
;
 Contribution to pegmatite phosphate giant crystal paragenesis: II. The crystal
 chemistry of wyllieite, Na2Fe2Al[PO4]3, a primary phase
;
_database_code_amcsd 397
_chemical_compound_source 'Victory mine pegmatite, near Custer, South Dakota, USA'
_chemical_formula_sum 'Na2.31 Ca.5 Mn.5 Fe4 Mg.5 Al1.5 P6 O24'
_cell_length_a 11.868
_cell_length_b 12.382
_cell_length_c 6.354
_cell_angle_alpha 90.0
_cell_angle_beta 114.52
_cell_angle_gamma 90.0
_cell_volume 849.512
_exptl_crystal_density_diffrn  3.7
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,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_occupancy
_atom_site_U_iso_or_equiv
Na1a   0.5  0.0  0.0  0.91  0.0152
Ca1b   0.4903  0.0013  0.5045  0.25  0.00203
Mn1b   0.4903  0.0013  0.5045  0.25  0.00203
Na2   -0.0004  -0.0218  0.2485  0.7  0.0152
Fe1   -0.0005  0.2638  0.2366  0.75  0.00988
Mg1   -0.0005  0.2638  0.2366  0.25  0.00988
Fe2a   0.2726  -0.3516  0.3626  1.0  0.01381
Al2b   0.2187  -0.1664  0.6434  0.75  0.0076
Fe2b   0.2187  -0.1664  0.6434  0.25  0.0076
P1   -0.0072  -0.2854  0.2592  1.0  0.00823
P2a   0.2381  -0.1143  0.1457  1.0  0.00925
P2b   0.2376  0.0971  0.6175  1.0  0.01026
O1a   0.4531  -0.2889  0.5509  1.0  0.01355
O1b   0.4498  -0.717  0.0167  1.0  0.01241
O2a   0.082  -0.3737  0.2429  1.0  0.01608
O2b   0.1104  -0.649  0.7199  1.0  0.01811
O3a   0.3432  -0.347  0.1114  1.0  0.01646
O3b   0.3189  -0.6733  0.5866  1.0  0.01659
O4a   0.1219  0.402  0.2807  1.0  0.01393
O4b   0.1288  -0.4148  0.8536  1.0  0.01722
O5a   0.2216  -0.184  0.3288  1.0  0.0152
O5b   0.238  -0.8336  0.8177  1.0  0.01659
O6a   0.331  -0.5083  0.3837  1.0  0.0195
O6b   0.3226  -0.5127  0.8839  1.0  0.02077