#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010595.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_9010595
loop_
_publ_author_name
'Hawthorne, F. C.'
'Oberti, R.'
'Martin, R. F.'
_publ_section_title
;
 Short-range order in amphiboles from the Bear Lake diggings, Ontario
 Sample: 762
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1171
_journal_page_last               1179
_journal_paper_doi               10.2113/gscanmin.44.5.1171
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source
'Bear Lake diggings, Bancroft area of Ontario, Canada'
_chemical_formula_sum
;Al0.702 Ca1.18 F1.36 Fe1.5 H0.64 K0.32 Li0.02 Mg3.28 Mn0.05 Na1.33 O22.64
 Si7.368 Ti0.08
;
_chemical_name_mineral           Magnesiokatophorite
_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                 104.66
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.887
_cell_length_b                   18.023
_cell_length_c                   5.292
_cell_volume                     912.300
_database_code_amcsd             0006116
_exptl_crystal_density_diffrn    3.186
_cod_original_formula_sum
;Na1.33 K.32 Mg3.28 Fe1.5 Mn.05 Ti.08 Al.702 Li.02 Ca1.18 Si7.368 O22.64
 (F1.36 H.64)
;
_cod_database_code               9010595
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
NaAm 0.04220 0.50000 0.09360 0.25500 ? Na 0
KAm 0.04220 0.50000 0.09360 0.16000 ? K 0
MgM1 0.00000 0.08890 0.50000 0.81000 ? Mg 0
Fe2+M1 0.00000 0.08890 0.50000 0.19000 ? Fe 0
MgM2 0.00000 0.17925 0.00000 0.43500 ? Mg 0
Fe3+M2 0.00000 0.17925 0.00000 0.21000 ? Fe 0
Fe2+M2 0.00000 0.17925 0.00000 0.25500 ? Fe 0
Mn2+M2 0.00000 0.17925 0.00000 0.02500 ? Mn 0
Ti4+M2 0.00000 0.17925 0.00000 0.04000 ? Ti 0
AlM2 0.00000 0.17925 0.00000 0.03500 ? Al 0
MgM3 0.00000 0.00000 0.00000 0.79000 ? Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.19000 ? Fe 0
LiM3 0.00000 0.00000 0.00000 0.02000 ? Li 0
CaM4 0.00000 0.27789 0.50000 0.59000 ? Ca 0
NaM4 0.00000 0.27789 0.50000 0.41000 ? Na 0
SiT1 0.27989 0.08495 0.29842 0.84200 ? Si 0
AlT1 0.27989 0.08495 0.29842 0.15800 ? Al 0
SiT2 0.28872 0.17153 0.80567 1.00000 ? Si 0
O1 0.11006 0.08655 0.21687 1.00000 ? O 0
O2 0.11943 0.17052 0.72834 1.00000 ? O 0
F3 0.10592 0.00000 0.71251 0.68000 ? F 0
O-H3 0.10592 0.00000 0.71251 0.32000 ? O 1
O4 0.36348 0.24902 0.79434 1.00000 ? O 0
O5 0.34769 0.13328 0.09714 1.00000 ? O 0
O6 0.34359 0.11807 0.59439 1.00000 ? O 0
O7 0.33846 0.00000 0.29238 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
;
2023-05-18T11:41:09+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
;
2024-08-02T12:21:32+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 0006116
