#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017367.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_9017367
loop_
_publ_author_name
'Chiari, G.'
'Benna, P.'
'Bruno, E.'
_publ_section_title
;
 The structure of bytownite (An85). A new refinement
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              35
_journal_page_last               49
_journal_volume                  169
_journal_year                    1984
_chemical_compound_source
'Traversella stock, Sesia Lanzo zone, Western Alps, Italy'
_chemical_formula_sum            'Al3.71 Ca1.72 Na0.28 O16 Si4.29'
_chemical_name_mineral           Anorthite
_space_group_IT_number           2
_space_group_name_Hall           '-I 1'
_space_group_name_H-M_alt        'I -1'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                93.37
_cell_angle_beta                 116.04
_cell_angle_gamma                90.87
_cell_formula_units_Z            4
_cell_length_a                   8.188
_cell_length_b                   12.822
_cell_length_c                   14.196
_cell_volume                     1335.384
_database_code_amcsd             0020641
_exptl_crystal_density_diffrn    2.745
_cod_data_source_file            inputs/fixed/downloads/12/12962.cif
_cod_data_source_block           12962
_cod_original_formula_sum        'Ca1.72 Na.28 Al3.71 Si4.29 O16'
_cod_database_code               9017367
loop_
_space_group_symop_operation_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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca000 0.26690 0.98380 0.08760 0.43000 0.02000 Ca 0
Na000 0.26690 0.98380 0.08760 0.07000 0.02000 Na 0
Ca0i0 0.77410 0.53360 0.54600 0.43000 0.02400 Ca 0
Na0i0 0.77410 0.53360 0.54600 0.07000 0.02400 Na 0
Caz00 0.26790 0.03100 0.54350 0.43000 0.00800 Ca 0
Naz00 0.26790 0.03100 0.54350 0.07000 0.00800 Na 0
Cazi0 0.76500 0.51460 0.06420 0.43000 0.04200 Ca 0
Nazi0 0.76500 0.51460 0.06420 0.07000 0.04200 Na 0
AlT10000 0.00740 0.15850 0.10420 0.05000 0.00900 Al 0
SiT10000 0.00740 0.15850 0.10420 0.95000 0.00900 Si 0
AlT10z00 0.00270 0.16480 0.61140 1.00000 0.00800 Al 0
AlT1m000 -0.00040 0.81540 0.11890 0.87000 0.00900 Al 0
SiT1m000 -0.00040 0.81540 0.11890 0.13000 0.00900 Si 0
SiT1mz00 0.00540 0.81750 0.61240 1.00000 0.00900 Si 0
AlT20000 0.68770 0.11190 0.15740 0.81000 0.01000 Al 0
SiT20000 0.68770 0.11190 0.15740 0.19000 0.01000 Si 0
AlT20z00 0.67760 0.10580 0.65900 0.02000 0.01100 Al 0
SiT20z00 0.67760 0.10580 0.65900 0.98000 0.01100 Si 0
AlT2m000 0.67700 0.88170 0.18200 0.05000 0.01000 Al 0
SiT2m000 0.67700 0.88170 0.18200 0.95000 0.01000 Si 0
AlT2mz00 0.68320 0.87520 0.67590 0.91000 0.00900 Al 0
SiT2mz00 0.68320 0.87520 0.67590 0.09000 0.00900 Si 0
OA1000 0.00980 0.12590 0.99160 1.00000 0.01800 O 0
OA1z00 -0.00780 0.12590 0.48760 1.00000 0.01800 O 0
OA2000 0.57710 0.99040 0.14010 1.00000 0.01300 O 0
OA2z00 0.57300 0.99150 0.63730 1.00000 0.01200 O 0
OB0000 0.81910 0.10100 0.08970 1.00000 0.01900 O 0
OB0z00 0.80190 0.10150 0.59600 1.00000 0.01900 O 0
OBm000 0.81070 0.85500 0.12940 1.00000 0.02900 O 0
OBmz00 0.81930 0.85540 0.61220 1.00000 0.02400 O 0
OC0000 0.01260 0.28000 0.13570 1.00000 0.01600 O 0
OC0z00 0.01420 0.29480 0.64790 1.00000 0.01600 O 0
OCm000 0.00870 0.68070 0.10830 1.00000 0.01500 O 0
OCmz00 0.00840 0.69190 0.60010 1.00000 0.01600 O 0
OD0000 0.18940 0.10630 0.18810 1.00000 0.01800 O 0
OD0z00 0.20410 0.10400 0.69030 1.00000 0.02000 O 0
ODm000 0.20000 0.86900 0.21770 1.00000 0.02400 O 0
ODmz00 0.18330 0.86200 0.71280 1.00000 0.02900 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
;
2023-05-23T09:25:34+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020641
_cod_duplicate_entry 9017365
