#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001169.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_9001169
loop_
_publ_author_name
'Peacor, D. R.'
'Rouse, R. C.'
'Bailey, S. W.'
_publ_section_title
;
 Crystal structure of franklinfurnaceite: A tri-dioctahedral zincosilicate
 intermediate between chlorite and mica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              876
_journal_page_last               887
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum
'Al0.25 Ca2 Fe0.75 H8 Mg0.65 Mn3.05 O18 Si2 Zn2.3'
_chemical_name_mineral           Franklinfurnaceite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.04
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.483
_cell_length_b                   9.39
_cell_length_c                   14.51
_cell_volume                     741.421
_database_code_amcsd             0001192
_exptl_crystal_density_diffrn    3.650
_cod_original_formula_sum
'Ca2 Mn3.05 Mg.65 Zn2.3 (Fe.75 Al.25) Si2 O18 H8'
_cod_database_code               9001169
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_type_symbol
_atom_site_attached_hydrogens
Ca 0.44620 0.00870 0.33090 1.00000 Ca 0
Mn1 0.00000 0.00000 0.00000 0.55000 Mn 0
Mg1 0.00000 0.00000 0.00000 0.30000 Mg 0
Zn1 0.00000 0.00000 0.00000 0.15000 Zn 0
Mn2 0.00000 0.32300 0.00000 1.00000 Mn 0
Mn3 0.00000 0.67070 0.00000 0.95000 Mn 0
Mg3 0.00000 0.67070 0.00000 0.05000 Mg 0
Fe4 0.00000 0.17570 0.50000 0.75000 Fe 0
Al4 0.00000 0.17570 0.50000 0.25000 Al 0
Mn5 0.00000 0.84120 0.50000 0.55000 Mn 0
Mg5 0.00000 0.84120 0.50000 0.30000 Mg 0
Zn5 0.00000 0.84120 0.50000 0.15000 Zn 0
Zn 0.90410 0.17420 0.19930 1.00000 Zn 0
Si 0.90660 0.84040 0.20430 1.00000 Si 0
O1 0.37260 0.33810 0.09070 1.00000 O 0
O2 0.36170 0.67790 0.06610 1.00000 O 0
O3 0.13820 0.33090 0.24400 1.00000 O 0
O4 0.08200 0.70540 0.24460 1.00000 O 0
O5 0.04390 -0.01100 0.24420 1.00000 O 0
O-H1 0.27640 0.18610 0.41840 1.00000 O 1
O-H2 0.30210 0.81990 0.41900 1.00000 O 1
O-H3 0.37110 -0.01900 0.07010 1.00000 O 1
O-H4 0.84410 0.01540 0.41670 1.00000 O 1
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:07+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:58+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001192
