#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/53/9005309.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_9005309
loop_
_publ_author_name
'Matsui, T.'
'Kimata, M.'
_publ_section_title
;
 Crystal chemistry of synthetic Mn-bearing anorthite:
 Incorporation of MnAl2Si2O8 end-member into feldspar
 Note: U(1,1) for Obo altered to reproduce Uiso
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              333
_journal_page_last               344
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Al1.911 Ca0.716 Mn0.196 Na0.045 O8 Si2.089'
_chemical_name_mineral           Anorthite
_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                94.03
_cell_angle_beta                 115.90
_cell_angle_gamma                90.72
_cell_formula_units_Z            4
_cell_length_a                   8.131
_cell_length_b                   12.847
_cell_length_c                   7.069
_cell_volume                     661.839
_database_code_amcsd             0006694
_exptl_crystal_density_diffrn    2.797
_cod_original_formula_sum        'Mn.196 Ca.716 Na.045 (Al1.911 Si2.089) O8'
_cod_database_code               9005309
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,-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
MnM1 0.27380 0.03750 0.08870 0.14400 0.02030 Mn 0
CaM1 0.27380 0.03750 0.08870 0.35800 0.02030 Ca 0
NaM1 0.27380 0.03750 0.08870 0.02100 0.02030 Na 0
CaM2 0.26810 0.01010 0.14070 0.17900 0.03880 Ca 0
MnM3 0.26920 -0.02750 0.18070 0.05200 0.04300 Mn 0
CaM3 0.26920 -0.02750 0.18070 0.17900 0.04300 Ca 0
NaM3 0.26920 -0.02750 0.18070 0.02400 0.04300 Na 0
AlT1o 0.00550 0.15950 0.21420 0.55700 0.01340 Al 0
SiT1o 0.00550 0.15950 0.21420 0.44300 0.01340 Si 0
AlT1m 0.00110 0.81580 0.23200 0.43400 0.01230 Al 0
SiT1m 0.00110 0.81580 0.23200 0.56600 0.01230 Si 0
AlT2o 0.68160 0.10760 0.31390 0.45500 0.01330 Al 0
SiT2o 0.68160 0.10760 0.31390 0.54500 0.01330 Si 0
AlT2m 0.67660 0.87800 0.35980 0.46500 0.01270 Al 0
SiT2m 0.67660 0.87800 0.35980 0.53500 0.01270 Si 0
OA1 0.00490 0.12640 0.97850 1.00000 0.02290 O 0
OA2 0.57120 0.98980 0.27670 1.00000 0.01550 O 0
OBo 0.80940 0.09760 0.18090 1.00000 0.02560 O 0
OBm 0.81180 0.85330 0.24350 1.00000 0.03300 O 0
OCo 0.01190 0.28570 0.28840 1.00000 0.02330 O 0
OCm 0.00730 0.68530 0.20570 1.00000 0.02110 O 0
ODo 0.19950 0.10370 0.37650 1.00000 0.02330 O 0
ODm 0.18980 0.86460 0.43330 1.00000 0.03230 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
;
2023-05-23T09:19:06+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 0006694
