#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001260.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_9001260
loop_
_publ_author_name
'Angel R J'
'Carpenter M A'
'Finger L W'
_publ_section_title
;
 Structural variation associated with compositional variation and order-disorder
 behavior in anorthite-rich feldspars
 sample from Monte Somma
;
_journal_name_full               'American Mineralogist'
_journal_page_first              150
_journal_page_last               162
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Al Ca O4 Si'
_[local]_cod_chemical_formula_sum_orig 'Si Al Ca O4'
_chemical_name_mineral           Anorthite
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                93.134
_cell_angle_beta                 115.885
_cell_angle_gamma                91.236
_cell_length_a                   8.1796
_cell_length_b                   12.8747
_cell_length_c                   14.172
_cell_volume                     1338.993
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1oo 0.00800 0.15770 0.10420
Al1oz 0.00280 0.16350 0.61190
Al1mo 0.00040 0.81480 0.11940
Si1mz 0.00520 0.81780 0.61160
Al2oo 0.68820 0.11230 0.15950
Si2oz 0.67640 0.10520 0.65720
Si2mo 0.67540 0.88130 0.18060
Al2mz 0.68380 0.87490 0.67720
Caooo 0.26590 0.98610 0.08690
Cazoo 0.26810 0.03040 0.54500
Caoio 0.77350 0.53530 0.54220
Cazio 0.76370 0.50300 0.07700
Oa1o 0.00710 0.12440 -0.00940
Oa1z 0.00110 0.12530 0.49020
Oa2o 0.57430 0.98930 0.13910
Oa2z 0.57280 -0.00940 0.63820
Oboo 0.82260 0.09880 0.09220
Oboz 0.79940 0.10050 0.59340
Obmo 0.80720 0.85550 0.12660
Obmz 0.82470 0.85530 0.61700
Ocoo 0.01240 0.27830 0.13560
Ocoz 0.01410 0.29350 0.64850
Ocmo 0.00760 0.68000 0.10720
Ocmz 0.00830 0.69210 0.60010
Odoo 0.19190 0.10660 0.18550
Odoz 0.20420 0.10340 0.69260
Odmo 0.19730 0.86840 0.22070
Odmz 0.18640 0.86290 0.70830
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
Si1oo 0.00684 0.00752 0.00574 0.00000 0.00331 0.00000
Al1oz 0.00657 0.00752 0.00656 -0.00096 0.00331 0.00000
Al1mo 0.00930 0.00668 0.00574 0.00096 0.00379 0.00000
Si1mz 0.00657 0.00752 0.00574 0.00239 0.00237 0.00000
Al2oo 0.00602 0.00668 0.01557 0.00048 0.00426 -0.00083
Si2oz 0.00602 0.00585 0.01639 -0.00143 0.00568 -0.00248
Si2mo 0.00493 0.00585 0.01475 0.00143 0.00237 0.00248
Al2mz 0.00575 0.00752 0.00901 0.00191 0.00237 0.00248
Caooo 0.00547 0.02422 0.01229 -0.00096 0.00331 -0.00744
Cazoo 0.00547 0.01420 0.01065 0.00382 0.00047 -0.00248
Caoio 0.00629 0.01253 0.01065 0.00287 0.00189 -0.00165
Cazio 0.00711 0.01921 0.00901 0.00287 0.00095 -0.00579
Oa1o 0.02764 0.01253 0.00819 -0.00096 0.01089 -0.00083
Oa1z 0.03120 0.01002 0.01475 0.00048 0.01705 0.00000
Oa2o 0.00438 0.00752 0.01311 0.00048 0.00142 0.00248
Oa2z 0.00547 0.00668 0.01311 0.00382 0.00331 0.00165
Oboo 0.01450 0.00835 0.03851 -0.00335 0.01847 -0.00827
Oboz 0.01615 0.01336 0.03851 -0.00717 0.02083 -0.00993
Obmo 0.01943 0.01503 0.06801 0.00000 0.03078 -0.00744
Obmz 0.02217 0.01837 0.04916 0.01052 0.02936 0.00993
Ocoo 0.00958 0.00668 0.01229 -0.00143 0.00426 -0.00248
Ocoz 0.01368 0.00668 0.01721 -0.00382 0.00710 -0.00331
Ocmo 0.01341 0.00668 0.01475 0.00191 0.00568 0.00083
Ocmz 0.01040 0.01086 0.00983 0.00191 0.00189 -0.00331
Odoo 0.01040 0.01420 0.01393 0.00574 -0.00616 0.00000
Odoz 0.01998 0.01169 0.01885 0.00143 -0.00616 0.00248
Odmo 0.01095 0.02004 0.03114 0.00335 -0.00900 -0.01324
Odmz 0.01916 0.02422 0.02868 0.01052 -0.01989 -0.01654