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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000747
loop_
_publ_author_name
'Wenk, H. R.'
'Joswig, W.'
'Tagai, T.'
'Korekawa, M.'
'Smith, B. K.'
_publ_section_title
;
 The average structure of An 62-66 labradorite
 Lake County neutron
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              81
_journal_page_last               95
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'Al0.824 Ca0.325 Na0.175 O4 Si1.174'
_chemical_name_mineral           Labradorite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.461
_cell_angle_beta                 116.086
_cell_angle_gamma                90.514
_cell_length_a                   8.1747
_cell_length_b                   12.8706
_cell_length_c                   7.1014
_cell_volume                     669.302
_exptl_crystal_density_diffrn    2.704
_cod_original_formula_sum        'Ca.325 Na.175 Si1.174 Al.824 O4'
_cod_database_code               9000747
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,-z
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
Ca1 0.01391 0.04341 0.03834 -0.00477 0.00189 -0.01407
Na1 0.01391 0.04341 0.03834 -0.00477 0.00189 -0.01407
Ca2 0.01363 0.02755 0.02050 0.01670 -0.00733 -0.01944
Na2 0.01363 0.02755 0.02050 0.01670 -0.00733 -0.01944
Si1 0.01336 0.01252 0.01394 -0.00191 0.00000 0.00124
Al1 0.01336 0.01252 0.01394 -0.00191 0.00000 0.00124
Si2 0.01309 0.01670 0.01271 0.00286 0.00071 0.00124
Al2 0.01309 0.01670 0.01271 0.00286 0.00071 0.00124
Si3 0.01391 0.15778 0.00943 0.00095 0.00047 -0.00083
Al3 0.01391 0.15778 0.00943 0.00095 0.00047 -0.00083
Si4 0.01281 0.01002 0.01210 -0.00239 -0.00071 -0.00041
Al4 0.01281 0.01002 0.01210 -0.00239 -0.00071 -0.00041
Oa1 0.03245 0.02421 0.01230 0.00239 0.00922 0.00414
Oa2 0.01336 0.01586 0.02132 -0.00048 0.00402 0.00083
Obo 0.02454 0.02171 0.02973 -0.00286 0.00922 -0.00496
Obm 0.02345 0.02588 0.05495 0.00286 0.01395 -0.00414
Oco 0.01936 0.02338 0.02624 -0.00382 0.00473 0.00621
Ocm 0.02345 0.03256 0.02399 0.00811 0.00520 0.00000
Odo 0.02018 0.02004 0.02050 0.00239 -0.00307 0.00414
Odm 0.02236 0.02588 0.02255 0.00334 -0.01868 -0.00372
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.26900 0.97500 0.17600 0.32500
Na1 0.26900 0.97500 0.17600 0.17500
Ca2 0.27300 0.03200 0.09800 0.32500
Na2 0.27300 0.03200 0.09800 0.17500
Si1 0.00530 0.16320 0.21520 0.58700
Al1 0.00530 0.16320 0.21520 0.41200
Si2 0.00340 0.81630 0.23140 0.58700
Al2 0.00340 0.81630 0.23140 0.41200
Si3 0.68310 0.10870 0.31580 0.58700
Al3 0.68310 0.10870 0.31580 0.41200
Si4 0.67960 0.87860 0.35840 0.58700
Al4 0.67960 0.87860 0.35840 0.41200
Oa1 0.00290 0.12790 0.97940 1.00000
Oa2 0.57940 0.99130 0.27840 1.00000
Obo 0.81230 0.10300 0.18820 1.00000
Obm 0.81600 0.85370 0.24440 1.00000
Oco 0.01450 0.28690 0.28230 1.00000
Ocm 0.01170 0.68680 0.21260 1.00000
Odo 0.19740 0.10650 0.38220 1.00000
Odm 0.19050 0.86560 0.42990 1.00000