Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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(example: O, Fe, Si)

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CIF Text:


data_global
_chemical_name_mineral 'Rubicline'
loop_
_publ_author_name
'Kyono A'
'Kimata M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 65
_journal_year 2001
_journal_page_first 523
_journal_page_last 531
_publ_section_title
;
 Refinement of the crystal structure of a synthetic non-stoichiometric
 Rb-feldspar
;
_database_code_amcsd 14559
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Rb.811 Al1.062 Si3 O8'
_cell_length_a 8.839
_cell_length_b 13.035
_cell_length_c 7.175
_cell_angle_alpha 90.0
_cell_angle_beta 116.11
_cell_angle_gamma 90.0
_cell_volume 742.316
_exptl_crystal_density_diffrn  2.776
_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
Rb   0.296  0.0  0.146  0.811  0.0454
Al   0.296  0.0  0.146  0.062  0.0454
SiT1   0.0106  0.1913  0.2223  0.755  0.0474
AlT2   0.0106  0.1913  0.2223  0.245  0.0474
SiT2   0.7235  0.1194  0.3446  0.745  0.0492
AlT2   0.7235  0.1194  0.3446  0.255  0.0494
OA1   0.0  0.1557  0.0  1.0  0.063
OA2   0.6662  0.0  0.2834  1.0  0.049
OB   0.8311  0.1597  0.2245  1.0  0.0645
OC   0.0444  0.313  0.2585  1.0  0.0646
OD   0.1692  0.1292  0.4026  1.0  0.056
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
Rb   0.0356  0.0641  0.0396  0.0  0.0193  0.0
Al   0.0356  0.0641  0.0396  0.0  0.0193  0.0
SiT1   0.0451  0.0544  0.0478  -0.0026  0.025  -0.0008
AlT2   0.0451  0.0544  0.0478  -0.0026  0.025  -0.0008
SiT2   0.048  0.0565  0.0505  -0.0016  0.0285  0.003
AlT2   0.048  0.0565  0.0505  -0.0016  0.0285  0.003
OA1   0.05  0.0745  0.0652  0.0  0.0262  0.0
OA2   0.0611  0.0585  0.0388  0.0  0.0324  0.0
OB   0.0455  0.0907  0.0595  0.0002  0.0252  -0.0036
OC   0.0827  0.0772  0.0413  0.0107  0.0341  -0.0004
OD   0.0617  0.0538  0.0671  0.0012  0.0416  0.0002