#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001261.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_formula_units_Z            16
_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
_cod_original_formula_sum        '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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1oo 0.00780 0.15800 0.10420 Si 0
Al1oz 0.00250 0.16420 0.61190 Al 0
Al1mo -0.00010 0.81510 0.11940 Al 0
Si1mz 0.00540 0.81760 0.61200 Si 0
Al2oo 0.68790 0.11200 0.15880 Al 0
Si2oz 0.67650 0.10540 0.65770 Si 0
Si2mo 0.67600 0.88150 0.18130 Si 0
Al2mz 0.68310 0.87480 0.67660 Al 0
Caooo 0.26580 0.98590 0.08650 Ca 0
Cazoo 0.26810 0.03010 0.54590 Ca 0
Caoio 0.77370 0.53500 0.54290 Ca 0
Cazio 0.76360 0.50200 0.07700 Ca 0
Oa1o 0.00760 0.12470 -0.00870 O 0
Oa1z -0.00350 0.12480 0.48930 O 0
Oa2o 0.57560 0.99010 0.13960 O 0
Oa2z 0.57170 0.99100 0.63760 O 0
Oboo 0.82160 0.09940 0.09100 O 0
Oboz 0.79940 0.10060 0.59360 O 0
Obmo 0.80880 0.85490 0.12820 O 0
Obmz 0.82240 0.85500 0.61530 O 0
Ocoo 0.01200 0.27870 0.13530 O 0
Ocoz 0.01440 0.29410 0.64840 O 0
Ocmo 0.00760 0.67990 0.10730 O 0
Ocmz 0.00780 0.69200 0.59950 O 0
Odoo 0.19100 0.10650 0.18690 O 0
Odoz 0.20290 0.10350 0.69150 O 0
Odmo 0.19760 0.86850 0.21930 O 0
Odmz 0.18540 0.86250 0.71050 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:01+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
