#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/83/9008396.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_9008396
loop_
_publ_author_name
'Walitzi, E. M.'
'Walter, F.'
'Ettinger, K.'
_publ_section_title
;Verfeinerung der kristallstruktur von anthophyllit vom Ochsenkogel/Gleinalpe,
 Osterreich
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              237
_journal_page_last               244
_journal_volume                  188
_journal_year                    1989
_chemical_formula_sum
'Al0.05 Ca0.02 Fe1.24 H2 Mg5.71 Mn0.02 Na0.01 O24 Si7.95'
_chemical_name_mineral           Anthophyllite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.544
_cell_length_b                   18.026
_cell_length_c                   5.282
_cell_volume                     1765.636
_database_code_amcsd             0010994
_exptl_crystal_density_diffrn    3.088
_cod_original_formula_sum
'Na.01 Ca.02 Mg5.71 Fe1.24 Mn.02 (Si7.95 Al.05) O24 H2'
_cod_database_code               9008396
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
Na4 0.12390 -0.00940 0.38970 0.00500 0.01013
Ca4 0.12390 -0.00940 0.38970 0.01000 0.01013
Mg4 0.12390 -0.00940 0.38970 0.38000 0.01013
Fe4 0.12390 -0.00940 0.38970 0.59500 0.01013
Mn4 0.12390 -0.00940 0.38970 0.01000 0.01013
Fel 0.12510 0.16340 0.39300 0.02000 0.00709
Mgl 0.12510 0.16340 0.39300 0.98000 0.00709
Mg2 0.12500 0.07310 -0.10840 1.00000 0.00697
Fe3 0.12550 0.25000 -0.10700 0.01000 0.00659
Mg3 0.12550 0.25000 -0.10700 0.99000 0.00659
Si1A 0.23050 -0.16550 -0.43300 0.99375 0.00570
Al1A 0.23050 -0.16550 -0.43300 0.00625 0.00570
Si1B 0.01860 -0.16640 0.27430 0.99375 0.00608
Al1B 0.01860 -0.16640 0.27430 0.00625 0.00608
Si2A 0.22710 -0.07980 0.06370 0.99375 0.00646
Al2A 0.22710 -0.07980 0.06370 0.00625 0.00646
Si2B 0.02450 -0.08170 -0.22460 0.99375 0.00671
Al2B 0.02450 -0.08170 -0.22460 0.00625 0.00671
O1A 0.18250 0.16350 0.05990 1.00000 0.00811
O1B 0.06820 0.16360 -0.27250 1.00000 0.00861
O2A 0.18570 0.07730 -0.43700 1.00000 0.00798
O2B 0.06310 0.07720 0.22090 1.00000 0.00899
O-H3A 0.18310 0.25000 -0.44270 1.00000 0.00963
O-H3B 0.06970 0.25000 0.22700 1.00000 0.00823
O4A 0.18680 -0.00120 0.07430 1.00000 0.01077
O4B 0.06680 -0.00680 -0.29080 1.00000 0.00975
O5A 0.19730 -0.11780 0.33210 1.00000 0.01039
O5B 0.05040 -0.11180 0.05650 1.00000 0.00747
O6A 0.20030 -0.13100 -0.17120 1.00000 0.00988
O6B 0.04860 -0.14040 -0.44960 1.00000 0.01115
O7A 0.20250 0.75000 0.54050 1.00000 0.01013
O7B 0.04640 0.75000 0.22200 1.00000 0.01115
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:12+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3A' -> 'O-H3A'
'OH3B' -> 'O-H3B'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010994
