#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001931.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_9001931
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: C41, 11B, from Luce Lake, Labrador, Canada in an iron formation
 after heating at 800 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              458
_journal_page_last               475
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
;Al0.016 Ca1.782 Cl0.04 F0.048 Fe2.757 H1.876 K0.004 Mg2.385 Mn0.026 Na0.074
 O23.912 Si7.988
;
_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                 104.53
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.890
_cell_length_b                   18.192
_cell_length_c                   5.294
_cell_volume                     922.026
_database_code_amcsd             0001992
_exptl_crystal_density_diffrn    3.235
_exptl_crystal_thermal_history   'after heating at 800 C'
_cod_original_formula_sum
;Fe2.757 Mn.026 Mg2.385 Al.016 Ca1.782 Na.074 Si7.988 K.004 H1.876 O23.912
 F.048 Cl.04
;
_cod_database_code               9001931
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 0.08860 0.50000 0.53600 Fe 0
Mn1 0.00000 0.08860 0.50000 0.00300 Mn 0
Mg1 0.00000 0.08860 0.50000 0.46100 Mg 0
Fe2 0.00000 0.17840 0.00000 0.53400 Fe 0
Mn2 0.00000 0.17840 0.00000 0.00900 Mn 0
Mg2 0.00000 0.17840 0.00000 0.45500 Mg 0
Al2 0.00000 0.17840 0.00000 0.00200 Al 0
Fe3 0.00000 0.00000 0.00000 0.48300 Fe 0
Mg3 0.00000 0.00000 0.00000 0.51700 Mg 0
Fe4 0.00000 0.27650 0.50000 0.06700 Fe 0
Mn4 0.00000 0.27650 0.50000 0.00100 Mn 0
Mg4 0.00000 0.27650 0.50000 0.01800 Mg 0
Ca4 0.00000 0.27650 0.50000 0.89100 Ca 0
Na4 0.00000 0.27650 0.50000 0.02300 Na 0
Si1 0.28000 0.08380 0.29310 0.99700 Si 0
Al1 0.28000 0.08380 0.29310 0.00300 Al 0
Si2 0.28920 0.17010 0.80090 1.00000 Si 0
NaA(m) 0.03300 0.50000 0.06700 0.01400 Na 0
KA(m) 0.03300 0.50000 0.06700 0.00200 K 0
H 0.19800 0.00000 0.76900 0.93800 H 0
O1 0.11210 0.08690 0.21440 1.00000 O 0
O2 0.12070 0.17260 0.72130 1.00000 O 0
O3 0.11080 0.00000 0.71340 0.95600 O 0
F3 0.11080 0.00000 0.71340 0.02400 F 0
Cl3 0.11080 0.00000 0.71340 0.02000 Cl 0
O4 0.36670 0.24620 0.79080 1.00000 O 0
O5 0.34530 0.13270 0.09380 1.00000 O 0
O6 0.34290 0.11840 0.58350 1.00000 O 0
O7 0.33500 0.00000 0.29070 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
;
2023-05-23T09:16:31+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 0001992
