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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013795.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_9013795
loop_
_publ_author_name
'Lupulescu, M. V.'
'Rakovan, J.'
'Dyar, M. D.'
'Robinson, G. W.'
'Hughes, J. M.'
_publ_section_title
;
 Fluoro-potassichastingsite from the Greenwood mine, Orange County, New York:
 A new end-member calcic amphibole
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              909
_journal_page_last               916
_journal_paper_doi               10.3749/canmin.47.3.909
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'the Greenwood mine, Orange County, New York, USA'
_chemical_formula_sum
'Al0.468 Ca1.902 F1.98 Fe2.818 K0.746 Mg2.182 O22.02 Si7.492'
_chemical_name_mineral           Fluoro-potassichastingsite
_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                 105.140
_cell_angle_gamma                90
_cell_length_a                   9.9480
_cell_length_b                   18.1777
_cell_length_c                   5.3302
_cell_volume                     930.414
_database_code_amcsd             0006296
_exptl_crystal_density_diffrn    3.315
_cod_original_formula_sum
'K.746 Ca1.902 (Fe2.818 Mg2.182) Si7.492 Al.468 O22.02 F1.98'
_cod_database_code               9013795
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
KAm 0.52480 0.00000 0.05220 0.36000 0.04280
KA2 0.50000 -0.03400 0.00000 0.01300 0.01000
CaM4 0.00000 0.27999 0.50000 0.93600 0.02000
CaM4* 0.00000 0.25500 0.50000 0.01500 0.01400
FeM1 0.00000 0.09116 0.50000 0.51900 0.00950
MgM1 0.00000 0.09116 0.50000 0.48100 0.00950
FeM2 0.50000 0.32197 0.00000 0.61900 0.00750
MgM2 0.50000 0.32197 0.00000 0.38100 0.00750
FeM3 0.00000 0.00000 0.00000 0.54200 0.00850
MgM3 0.00000 0.00000 0.00000 0.45800 0.00850
SiT1 0.27871 0.08541 0.30210 0.92900 0.00790
AlT1 0.27871 0.08541 0.30210 0.07100 0.00790
SiT2 0.29054 0.17262 0.81095 0.94400 0.00730
AlT2 0.29054 0.17262 0.81095 0.04600 0.00730
O1 0.10586 0.08896 0.21650 1.00000 0.01410
O2 0.12106 0.17519 0.73056 1.00000 0.01360
F3 0.11559 0.00000 0.71592 0.99000 0.02840
O3 0.11559 0.00000 0.71592 0.01000 0.02840
O4 0.36705 0.24911 0.79186 1.00000 0.01530
O5 0.34741 0.13728 0.10438 1.00000 0.01540
O6 0.34365 0.11953 0.60240 1.00000 0.01570
O7 0.33640 0.00000 0.29370 1.00000 0.01850
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006296