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 'Allanite-(Ce)'
loop_
_publ_author_name
'Dollase W A'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 447
_journal_page_last 464
_publ_section_title
;
 Refinement of the crystal structures of epidote, allanite and hancockite
;
_database_code_amcsd 227
_chemical_formula_sum 'Ca1.26 Ce.74 Si3 Al1.83 Fe1.17 O13 H'
_cell_length_a 8.927
_cell_length_b 5.761
_cell_length_c 10.15
_cell_angle_alpha 90.0
_cell_angle_beta 114.77
_cell_angle_gamma 90.0
_cell_volume 473.973
_exptl_crystal_density_diffrn  3.939
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-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_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.7585  0.75  0.1517  1.0  0.01267
Ce2   0.5936  0.75  0.4286  0.74  0.00887
Ca2   0.5936  0.75  0.4286  0.26  0.00887
Si1   0.3389  0.75  0.0369  1.0  0.00887
Si2   0.6866  0.25  0.2799  1.0  0.00887
Si3   0.188  0.75  0.324  1.0  0.0076
Al1   0.0  0.0  0.0  0.66  0.0076
Fe1   0.0  0.0  0.0  0.34  0.0076
Al2   0.0  0.0  0.5  1.0  0.0076
Fe3   0.303  0.25  0.2148  0.83  0.0114
Al3   0.303  0.25  0.2148  0.17  0.0114
O1   0.2339  0.9892  0.0263  1.0  0.01646
O2   0.3109  0.9679  0.363  1.0  0.01393
O3   0.7962  0.0144  0.3376  1.0  0.01267
O4   0.0561  0.25  0.1306  1.0  0.0152
O5   0.0494  0.75  0.1529  1.0  0.0152
O6   0.0674  0.75  0.4119  1.0  0.0114
O7   0.507  0.75  0.1779  1.0  0.01267
O8   0.5396  0.25  0.3314  1.0  0.019
O9   0.6134  0.25  0.1037  1.0  0.02153
O-H10   0.0858  0.25  0.428  1.0  0.0152
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
Ca1   0.01964  0.01261  0.01721  0.0  0.01173  0.0
Ce2   0.00699  0.01261  0.00473  0.0  0.00114  0.0
Ca2   0.00699  0.01261  0.00473  0.0  0.00114  0.0
Fe3   0.00732  0.0116  0.01377  0.0  0.00265  0.0
Al3   0.00732  0.0116  0.01377  0.0  0.00265  0.0