#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001261.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_9001261
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 #115082a
;
_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'
_chemical_name_mineral           Anorthite
_space_group_IT_number           2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                93.17
_cell_angle_beta                 115.97
_cell_angle_gamma                91.15
_cell_length_a                   8.178
_cell_length_b                   12.870
_cell_length_c                   14.175
_cell_volume                     1337.598
_exptl_crystal_density_diffrn    3.161
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1288'
_[local]_cod_chemical_formula_sum_orig 'Si Al Ca O4'
_cod_database_code               9001261
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 0.00780 0.15800 0.10420
Al1oz 0.00250 0.16420 0.61190
Al1mo -0.00010 0.81510 0.11940
Si1mz 0.00540 0.81760 0.61200
Al2oo 0.68790 0.11200 0.15880
Si2oz 0.67650 0.10540 0.65770
Si2mo 0.67600 0.88150 0.18130
Al2mz 0.68310 0.87480 0.67660
Caooo 0.26580 0.98590 0.08650
Cazoo 0.26810 0.03010 0.54590
Caoio 0.77370 0.53500 0.54290
Cazio 0.76360 0.50200 0.07700
Oa1o 0.00760 0.12470 -0.00870
Oa1z -0.00350 0.12480 0.48930
Oa2o 0.57560 0.99010 0.13960
Oa2z 0.57170 0.99100 0.63760
Oboo 0.82160 0.09940 0.09100
Oboz 0.79940 0.10060 0.59360
Obmo 0.80880 0.85490 0.12820
Obmz 0.82240 0.85500 0.61530
Ocoo 0.01200 0.27870 0.13530
Ocoz 0.01440 0.29410 0.64840
Ocmo 0.00760 0.67990 0.10730
Ocmz 0.00780 0.69200 0.59950
Odoo 0.19100 0.10650 0.18690
Odoz 0.20290 0.10350 0.69150
Odmo 0.19760 0.86850 0.21930
Odmz 0.18540 0.86250 0.71050
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 0.00738 0.00835 0.00655 -0.00048 0.00378 0.00083
Al1oz 0.00765 0.00835 0.00655 -0.00095 0.00378 0.00000
Al1mo 0.01038 0.00835 0.00655 0.00239 0.00520 0.00083
Si1mz 0.00792 0.00835 0.00655 0.00239 0.00331 0.00083
Al2oo 0.00683 0.00668 0.01555 0.00048 0.00473 0.00000
Si2oz 0.00710 0.00751 0.01473 0.00000 0.00567 -0.00165
Si2mo 0.00683 0.00751 0.01392 0.00143 0.00284 0.00248
Al2mz 0.00792 0.00751 0.00982 0.00191 0.00520 0.00248
Caooo 0.00983 0.03171 0.01555 -0.00095 0.00615 -0.00909
Cazoo 0.00901 0.01669 0.01310 0.00334 0.00331 -0.00248
Caoio 0.00929 0.01669 0.01228 0.00430 0.00331 -0.00248
Cazio 0.00792 0.02086 0.01392 0.00286 0.00473 -0.00496
Oa1o 0.03005 0.01502 0.00900 0.00430 0.01277 0.00165
Oa1z 0.03142 0.01252 0.01310 0.00095 0.01702 0.00083
Oa2o 0.00956 0.00835 0.01473 0.00191 0.00567 0.00248
Oa2z 0.00519 0.00751 0.01310 0.00095 0.00331 0.00165
Oboo 0.01421 0.01252 0.03520 -0.00430 0.01797 -0.00579
Oboz 0.01940 0.01252 0.04175 -0.00382 0.02506 -0.00744
Obmo 0.01666 0.01753 0.06057 0.00239 0.02459 -0.00413
Obmz 0.02267 0.02003 0.05075 0.00621 0.02932 0.00579
Ocoo 0.01393 0.00751 0.01719 -0.00191 0.00851 -0.00331
Ocoz 0.01229 0.01085 0.01555 -0.00191 0.00662 -0.00083
Ocmo 0.01284 0.00835 0.01310 0.00382 0.00520 0.00165
Ocmz 0.01612 0.01001 0.01228 0.00239 0.00473 0.00000
Odoo 0.01257 0.01419 0.01555 0.00334 -0.00189 0.00165
Odoz 0.01721 0.01335 0.01965 0.00239 -0.00473 0.00248
Odmo 0.01093 0.01836 0.02701 0.00334 -0.00851 -0.00826
Odmz 0.02404 0.02253 0.02947 0.00859 -0.00946 -0.01074