#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001926.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_9001926
loop_
_publ_author_name
'Evans, B. W.'
'Yang, H.'
_publ_section_title
;
 Fe-Mg order-disorder in tremolite-actinolite-ferro-actinolite at ambient
 and high temperature
 Sample: NMNH 156831, from Green Monster Mine, Alaska in uralite from cpx
;
_journal_name_full               'American Mineralogist'
_journal_page_first              458
_journal_page_last               475
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
;Al0.194 Ca1.922 Fe1.538 H1.92 K0.01 Mg3.364 Mn0.052 Na0.052 O24 Si7.888
 Ti0.002
;
_chemical_name_mineral           Actinolite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.78
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.881
_cell_length_b                   18.139
_cell_length_c                   5.298
_cell_volume                     918.149
_database_code_amcsd             0001987
_exptl_crystal_density_diffrn    3.118
_cod_original_formula_sum
'Fe1.538 Mn.052 Mg3.364 Al.194 Ti.002 Ca1.922 Na.052 Si7.888 K.01 H1.92 O24'
_cod_database_code               9001926
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
-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_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.08840 0.50000 0.32400 Fe 0
Mn1 0.00000 0.08840 0.50000 0.00800 Mn 0
Mg1 0.00000 0.08840 0.50000 0.66800 Mg 0
Fe2 0.00000 0.17770 0.00000 0.28900 Fe 0
Mn2 0.00000 0.17770 0.00000 0.01700 Mn 0
Mg2 0.00000 0.17770 0.00000 0.65300 Mg 0
Al2 0.00000 0.17770 0.00000 0.04100 Al 0
Ti2 0.00000 0.17770 0.00000 0.00100 Ti 0
Fe3 0.00000 0.00000 0.00000 0.29600 Fe 0
Mg3 0.00000 0.00000 0.00000 0.70400 Mg 0
Fe4 0.00000 0.27800 0.50000 0.00800 Fe 0
Mn4 0.00000 0.27800 0.50000 0.00100 Mn 0
Mg4 0.00000 0.27800 0.50000 0.00900 Mg 0
Ca4 0.00000 0.27800 0.50000 0.96100 Ca 0
Na4 0.00000 0.27800 0.50000 0.02300 Na 0
Si1 0.28000 0.08410 0.29620 0.97200 Si 0
Al1 0.28000 0.08410 0.29620 0.02800 Al 0
Si2 0.28890 0.17100 0.80420 1.00000 Si 0
NaA(m) 0.01000 0.50000 0.08400 0.00300 Na 0
KA(m) 0.01000 0.50000 0.08400 0.00500 K 0
H 0.21800 0.00000 0.76300 0.96000 H 0
O1 0.11150 0.08680 0.21530 1.00000 O 0
O2 0.11950 0.17240 0.72390 1.00000 O 0
O3 0.11070 0.00000 0.71480 1.00000 O 0
O4 0.36630 0.24700 0.79260 1.00000 O 0
O5 0.34560 0.13390 0.09860 1.00000 O 0
O6 0.34290 0.11900 0.58780 1.00000 O 0
O7 0.33520 0.00000 0.29090 1.00000 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
;
2023-05-23T09:16:33+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 0001987
