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 'Ferrosilite'
loop_
_publ_author_name
'Smyth J R'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 636
_journal_page_last 648
_publ_section_title
;
 An orthopyroxene structure up to 850 C
 T = 850 C
;
_database_code_amcsd 367
_chemical_formula_sum 'Mg1.318 Fe.65 Ca.032 Si2 O6'
_cell_length_a 18.546
_cell_length_b 9.081
_cell_length_c 5.298
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 892.269
_exptl_crystal_density_diffrn  3.302
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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
Mg1   0.3746  0.6514  0.8919  0.493  2.0
Fe1   0.3746  0.6514  0.8919  0.507  2.0
Fe2   0.3767  0.4856  0.3905  0.143  2.0
Mg2   0.3767  0.4856  0.3905  0.825  2.0
Ca2   0.3767  0.4856  0.3905  0.032  2.0
Sia   0.272  0.3389  0.0644  1.0  2.0
Sib   0.475  0.3372  0.7784  1.0  2.0
O1a   0.1841  0.3374  0.055  1.0  0.05281
O2a   0.3126  0.495  0.0773  1.0  0.03964
O3a   0.2987  0.2394  -0.1724  1.0  0.03939
O1b   0.5621  0.341  0.7746  1.0  2.0
O2b   0.4348  0.4844  0.7133  1.0  0.03901
O3b   0.4504  0.2228  0.5529  1.0  0.0442
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
Mg1   0.00767  0.03848  0.02614  -0.00264  -0.00418  0.00141
Fe1   0.00767  0.03848  0.02614  -0.00264  -0.00418  0.00141
Fe2   0.02893  0.05172  0.03302  -0.00205  -0.01249  0.00405
Mg2   0.02893  0.05172  0.03302  -0.00205  -0.01249  0.00405
Ca2   0.02893  0.05172  0.03302  -0.00205  -0.01249  0.00405
Sia   0.01655  0.03534  0.01917  0.00085  -0.00299  -0.00058
Sib   0.01324  0.03467  0.02248  0.00555  -5e-05  0.00202
O1b   0.05245  0.0648  0.03295  0.01237  -0.01931  0.00417