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(example: O, Fe, Si)

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FEFF

FDMNES

CIF Text:


data_global
_chemical_name_mineral 'Sanidine-Ga'
loop_
_publ_author_name
'Kimata M'
'Saito S'
'Shimizu M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 7
_journal_year 1995
_journal_page_first 287
_journal_page_last 293
_publ_section_title
;
 Structure of sanidine-type KGaSi3O8: Tetrahedral-site
 disordering in potassium feldspar
;
_database_code_amcsd 6587
_chemical_formula_sum 'K (Ga Si3) O8'
_cell_length_a 8.66
_cell_length_b 13.102
_cell_length_c 7.229
_cell_angle_alpha 90.0
_cell_angle_beta 116.06
_cell_angle_gamma 90.0
_cell_volume 736.838
_exptl_crystal_density_diffrn  2.894
_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
_atom_site_U_iso_or_equiv
K   0.28639  0.0  0.13908  1.0  0.02907
GaT1   0.00788  0.18626  0.22166  0.28  0.0127
SiT1   0.00788  0.18626  0.22166  0.72  0.0127
GaT2   0.70981  0.11798  0.3436  0.22  0.01329
SiT2   0.70981  0.11798  0.3436  0.78  0.01329
OA1   0.0  0.1454  0.0  1.0  0.03161
OA2   0.63826  0.0  0.28379  1.0  0.02955
OB   0.82618  0.14775  0.22312  1.0  0.07285
OC   0.03428  0.31151  0.2583  1.0  0.02684
OD   0.17916  0.12596  0.40465  1.0  0.02709
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
K   0.01821  0.03487  0.03045  0.0  0.00729  0.0
GaT1   0.01245  0.01348  0.01222  -0.00243  0.0055  -0.00142
SiT1   0.01245  0.01348  0.01222  -0.00243  0.0055  -0.00142
GaT2   0.01233  0.01157  0.01481  -0.00046  0.00486  0.00022
SiT2   0.01233  0.01157  0.01481  -0.00046  0.00486  0.00022
OA1   0.03937  0.02852  0.02547  0.0  0.01293  0.0
OA2   0.02615  0.02174  0.03269  0.0  0.00548  0.0
OB   0.02759  0.04487  0.03664  -0.00356  0.01825  0.00336
OC   0.02505  0.02539  0.02715  -0.00227  0.00875  -0.00181
OD   0.02882  0.02548  0.02136  0.0017  0.00586  0.00375
Download Results
File Link Crystal Site/File Type
feff_1010873.cif_W2_L3.inp   W6+[0.205,0.205,0.006]