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 'Hurlbutite'
loop_
_publ_author_name
'Lindbloom J T'
'Gibbs G V'
'Ribbe P H'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 1267
_journal_page_last 1271
_publ_section_title
;
 The crystal structure of hurlbutite: A comparison with danburite and anorthite
;
_database_code_amcsd 431
_chemical_formula_sum 'Ca P2 Be2 O8'
_cell_length_a 8.299
_cell_length_b 8.782
_cell_length_c 7.798
_cell_angle_alpha 90.0
_cell_angle_beta 90.5
_cell_angle_gamma 90.0
_cell_volume 568.311
_exptl_crystal_density_diffrn  2.899
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-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
Ca   0.3869  0.0863  0.244  0.00836
P1m   0.2626  0.4177  0.4395  0.00912
Be1o   0.268  0.4215  0.0707  0.0095
P2o   0.0588  0.1976  -0.0606  0.00481
Be2m   0.0566  0.1949  0.5698  0.00912
O1o   0.1928  0.0888  0.0028  0.0076
O1m   0.1881  0.0737  0.4965  0.00747
O2o   0.1224  0.3634  -0.055  0.00684
O2m   0.1296  0.3689  0.563  0.00988
O3o   0.4215  0.3096  0.0675  0.00912
O3m   0.4034  0.3065  0.4371  0.00773
O4   0.4999  0.6553  0.2388  0.00925
O5   0.1854  0.4199  0.2591  0.00975
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]