#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001938.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_9001938
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 168215, from Goose Creek Quarry, Leesburg, Virginia,
 in an alteration of hornblende
;
_journal_name_full               'American Mineralogist'
_journal_page_first              458
_journal_page_last               475
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
'Al0.02 Ca1.97 Fe3.98 H1.88 K0.044 Mg0.88 Mn0.196 Na0.028 O24 Si7.98 Ti0.002'
_chemical_name_mineral           Ferro-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                 104.81
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.977
_cell_length_b                   18.287
_cell_length_c                   5.308
_cell_volume                     936.269
_database_code_amcsd             0001999
_exptl_crystal_density_diffrn    3.357
_cod_original_formula_sum
'Fe3.98 Mn.196 Mg.88 Ti.002 Ca1.97 Na.028 Si7.98 Al.02 K.044 H1.88 O24'
_cod_database_code               9001938
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 0.08910 0.50000 0.84100 Fe 0
Mn1 0.00000 0.08910 0.50000 0.02600 Mn 0
Mg1 0.00000 0.08910 0.50000 0.15000 Mg 0
Fe2 0.00000 0.17910 0.00000 0.75400 Fe 0
Mn2 0.00000 0.17910 0.00000 0.06900 Mn 0
Mg2 0.00000 0.17910 0.00000 0.17600 Mg 0
Ti2 0.00000 0.17910 0.00000 0.00100 Ti 0
Fe3 0.00000 0.00000 0.00000 0.77200 Fe 0
Mg3 0.00000 0.00000 0.00000 0.22800 Mg 0
Fe4 0.00000 0.27790 0.50000 0.00900 Fe 0
Mn4 0.00000 0.27790 0.50000 0.00300 Mn 0
Ca4 0.00000 0.27790 0.50000 0.98500 Ca 0
Na4 0.00000 0.27790 0.50000 0.00300 Na 0
Si1 0.27870 0.08360 0.29260 0.99500 Si 0
Al1 0.27870 0.08360 0.29260 0.00500 Al 0
Si2 0.28860 0.16990 0.80040 1.00000 Si 0
NaA(m) 0.04400 0.50000 0.10200 0.01100 Na 0
KA(m) 0.04400 0.50000 0.10200 0.02200 K 0
H 0.18600 0.00000 0.75600 0.94000 H 0
O1 0.11300 0.08730 0.21320 1.00000 O 0
O2 0.12180 0.17360 0.72050 1.00000 O 0
O3 0.11050 0.00000 0.71340 1.00000 O 0
O4 0.36690 0.24470 0.79210 1.00000 O 0
O5 0.34390 0.13200 0.09400 1.00000 O 0
O6 0.34240 0.11870 0.58330 1.00000 O 0
O7 0.33280 0.00000 0.29380 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
;
2023-05-23T09:16:25+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 0001999
