#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017699.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_9017699
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Hawthorne, F. C.'
'Ball, N. A.'
'Harlow, G. E.'
_publ_section_title
;
 Katophorite from the Jade Mine Tract, Myanmar: mineral description
 of a rare (grandfathered) endmember of the amphibole supergroup
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              355
_journal_page_last               363
_journal_volume                  79
_journal_year                    2015
_chemical_compound_source
'near Hpakan, Jade Mine Tract, Kachin State, Myanmar'
_chemical_formula_sum
'Al1.218 Ca1.22 Cr0.27 F0.03 Fe0.48 H1.67 K0.05 Li0.05 Mg3.76 Na1.63 O23.97 Si7.212'
_chemical_name_mineral           Katophorite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.707
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8573
_cell_length_b                   17.9617
_cell_length_c                   5.2833
_cell_volume                     904.781
_database_code_amcsd             0020689
_exptl_crystal_density_diffrn    3.091
_cod_data_source_file            inputs/fixed/downloads/18/18606.cif
_cod_data_source_block           18606
_cod_original_formula_sum
'Na1.63 K.05 Ca1.22 Mg3.76 Fe.48 Al1.218 Cr.27 Li.05 Si7.212 O23.97 F.03 H1.67'
_cod_database_code               9017699
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
NaA 0.00000 0.50000 0.00000 0.17000 0.03166 Na 0
KA 0.00000 0.50000 0.00000 0.01000 0.03166 K 0
NaAm 0.05080 0.50000 0.10900 0.17000 0.03293 Na 0
KAm 0.05080 0.50000 0.10900 0.01000 0.03293 K 0
NaA2 0.00000 0.47010 0.00000 0.17000 0.03546 Na 0
KA2 0.00000 0.47010 0.00000 0.01000 0.03546 K 0
CaM4 0.00000 0.27783 0.50000 0.61000 0.01659 Ca 0
NaM4 0.00000 0.27783 0.50000 0.39000 0.01659 Na 0
MgM1 0.00000 0.08859 0.50000 0.85000 0.01241 Mg 0
FeM1 0.00000 0.08859 0.50000 0.15000 0.01241 Fe 0
MgM2 0.00000 0.17793 0.00000 0.61500 0.01330 Mg 0
AlM2 0.00000 0.17793 0.00000 0.21500 0.01330 Al 0
CrM2 0.00000 0.17793 0.00000 0.13500 0.01330 Cr 0
FeM2 0.00000 0.17793 0.00000 0.03000 0.01330 Fe 0
MgM3 0.00000 0.00000 0.00000 0.83000 0.01165 Mg 0
FeM3 0.00000 0.00000 0.00000 0.12000 0.01165 Fe 0
LiM3 0.00000 0.00000 0.00000 0.05000 0.01165 Li 0
SiT1 0.27960 0.08545 0.29914 0.80300 0.01089 Si 0
AlT1 0.27960 0.08545 0.29914 0.19700 0.01089 Al 0
SiT2 0.28850 0.17235 0.80679 1.00000 0.01127 Si 0
O1 0.10932 0.08779 0.21814 1.00000 0.01406 O 0
O2 0.11900 0.17088 0.72951 1.00000 0.01393 O 0
OOH3 0.10871 0.00000 0.71048 0.83500 0.01621 O 0
OO3 0.10871 0.00000 0.71048 0.15000 0.01621 O 0
FO3 0.10871 0.00000 0.71048 0.01500 0.01621 F 0
O4 0.36446 0.24945 0.79191 1.00000 0.01634 O 0
O5 0.34888 0.13447 0.09978 1.00000 0.01773 O 0
O6 0.34368 0.11635 0.59946 1.00000 0.01646 O 0
O7 0.33896 0.00000 0.28282 1.00000 0.01811 O 0
H 0.17200 0.00000 0.73800 0.83500 0.01393 H 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
;
2023-05-23T09:23:25+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 0020689
