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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011205
loop_
_publ_author_name
'Chao, S H'
'Hargreaves, A'
'Taylor, W H'
_publ_section_title              'The structure of orthoclase.'
_journal_coden_ASTM              MIASA6
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_page_first              498
_journal_page_last               512
_journal_volume                  25
_journal_year                    1940
_chemical_compound_source        'from Mogok, Upper Burma, (Spencer C)'
_chemical_formula_analytical     '(K.91 Na.07 Ca.02) (Al1.02 Si2.98) O8'
_chemical_formula_structural     'K (Al Si3 O8)'
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Orthoclase
_chemical_name_systematic        'Potassium tecto-alumotrisilicate'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.05
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6
_cell_length_b                   13.02
_cell_length_c                   7.22
_cell_volume                     726.3
_exptl_crystal_density_meas      2.56
_cod_database_code               1011205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 i 0.2917 0. 0.1389 1. 0 d
Si1 Si4+ 8 j 0.7097 0.1167 0.347 1. 0 d
Al2 Al3+ 8 j 0.0097 0.1875 0.225 0.5 0 d
Si2 Si4+ 8 j 0.0097 0.1875 0.225 0.5 0 d
O1 O2- 4 g 0. 0.1528 0. 1. 0 d
O2 O2- 4 i 0.6667 0. 0.3028 1. 0 d
O3 O2- 8 j 0.8194 0.1528 0.2278 1. 0 d
O4 O2- 8 j 0.0417 0.3167 0.2611 1. 0 d
O5 O2- 8 j 0.1722 0.1278 0.4167 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000