data_global
_chemical_name_mineral 'Anorthoclase'
loop_
_publ_author_name
'Harlow G E'
_journal_name_full 'American Mineralogist'
_journal_volume 67 
_journal_year 1982
_journal_page_first 975
_journal_page_last 996
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Grande Caldeira, Or = 32.5, T = 400 deg C
 feldspar
;
_database_code_amcsd 0000875
_chemical_compound_source 'Grande Calderira, Azores'
_chemical_formula_sum '(Al Si3) (Na.667 K.333) O8'
_cell_length_a 8.3482
_cell_length_b 12.9800
_cell_length_c 7.1582
_cell_angle_alpha 90
_cell_angle_beta 116.109
_cell_angle_gamma 90
_cell_volume 696.510
_exptl_crystal_density_diffrn      2.552
_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
Al1   0.00910   0.17970   0.22380   0.25000
Si1   0.00910   0.17970   0.22380   0.75000
Al2   0.69850   0.11670   0.34310   0.25000
Si2   0.69850   0.11670   0.34310   0.75000
Na   0.27960   0.00000   0.13660   0.66700
K   0.27960   0.00000   0.13660   0.33300
O1   0.00000   0.14080   0.00000   1.00000
O2   0.61570   0.00000   0.28840   1.00000
O3   0.82420   0.13730   0.22360   1.00000
O4   0.02750   0.30780   0.25440   1.00000
O5   0.18830   0.12480   0.40870   1.00000
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
Al1 0.03843 0.02646 0.02219 -0.00394 0.01855 -0.00085
Si1 0.03843 0.02646 0.02219 -0.00394 0.01855 -0.00085
Al2 0.03758 0.02134 0.02595 -0.00099 0.01831 -0.00042
Si2 0.03758 0.02134 0.02595 -0.00099 0.01831 -0.00042
Na 0.02705 0.09133 0.06991 0.00000 0.02124 0.00000
K 0.02705 0.09133 0.06991 0.00000 0.02124 0.00000
O1 0.06833 0.04182 0.02051 0.00000 0.02343 0.00000
O2 0.05409 0.02731 0.04061 0.00000 0.02173 0.00000
O3 0.05181 0.05463 0.06070 -0.00296 0.03881 0.00465
O4 0.05324 0.03158 0.05861 -0.00592 0.03320 -0.00592
O5 0.05409 0.03841 0.04375 0.00739 0.02002 0.00676