#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004124.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_9004124
loop_
_publ_author_name
'Hawthorne, F. C.'
'Grundy, H. D.'
_publ_section_title
;
 The crystal chemistry of the amphiboles. VII. Crystal structure
 and site chemistry of potassian ferri-taramite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              53
_journal_page_last               62
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum
'Al1.84 Ca1.178 Fe3.736 H2 K0.494 Mg0.885 Mn0.185 Na1.582 O24 Si6.2 Ti0.186'
_chemical_name_mineral           Ferritaramite
_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                 104.84
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.923
_cell_length_b                   18.134
_cell_length_c                   5.352
_cell_volume                     930.936
_database_code_amcsd             0005147
_exptl_crystal_density_diffrn    3.432
_cod_original_formula_sum
'Si6.2 Al1.84 Fe3.736 Mg.885 Ti.186 Mn.185 Ca1.178 Na1.582 K.494 O24 H2'
_cod_database_code               9004124
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.27973 0.08621 0.30050 0.57000 0.00709 Si 0
AlT1 0.27973 0.08621 0.30050 0.43000 0.00709 Al 0
SiT2 0.29085 0.17241 0.81050 0.98000 0.00671 Si 0
AlT2 0.29085 0.17241 0.81050 0.02000 0.00671 Al 0
FeM1 0.00000 0.08945 0.50000 0.73000 0.01064 Fe 0
MgM1 0.00000 0.08945 0.50000 0.27000 0.01064 Mg 0
FeM2 0.00000 0.17993 0.00000 0.78500 0.00836 Fe 0
MgM2 0.00000 0.17993 0.00000 0.10200 0.00836 Mg 0
TiM2 0.00000 0.17993 0.00000 0.09300 0.00836 Ti 0
AlM2 0.00000 0.17993 0.00000 0.02000 0.00836 Al 0
FeM3 0.00000 0.00000 0.00000 0.70600 0.00937 Fe 0
MnM3 0.00000 0.00000 0.00000 0.15300 0.00937 Mn 0
MgM3 0.00000 0.00000 0.00000 0.14100 0.00937 Mg 0
CaM4 0.00000 0.28033 0.50000 0.58900 0.01127 Ca 0
NaM4 0.00000 0.28033 0.50000 0.39500 0.01127 Na 0
MnM4 0.00000 0.28033 0.50000 0.01600 0.01127 Mn 0
NaAm 0.04370 0.50000 0.09060 0.22300 0.02280 Na 0
KAm 0.04370 0.50000 0.09060 0.13900 0.02280 K 0
NaA2 0.00000 0.48890 0.00000 0.17300 0.02280 Na 0
KA2 0.00000 0.48890 0.00000 0.10800 0.02280 K 0
O1 0.10630 0.09120 0.21360 1.00000 0.01077 O 0
O2 0.12100 0.17450 0.73560 1.00000 0.01039 O 0
O-H3 0.11040 0.00000 0.70990 1.00000 0.01191 O 1
O4 0.36620 0.24990 0.79390 1.00000 0.01178 O 0
O5 0.34940 0.13640 0.10040 1.00000 0.01343 O 0
O6 0.34250 0.11890 0.60150 1.00000 0.01317 O 0
O7 0.33530 0.00000 0.28860 1.00000 0.01608 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:42+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
;
2024-08-02T12:20:30+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005147
