#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017755.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_9017755
loop_
_publ_author_name
'Ren, G.'
'Li, G.'
'Shi, J.'
'Gu, X.'
'Fan, G.'
'Yu, A.'
'Liu, Q.'
'Shen, G.'
_publ_section_title
;
 Potassic-hastingsite, KCa2(Fe2+4Fe3+)(Si6Al2)O22(OH)2, from the Keshiketeng
 Banner, Inner Mongolia, China: description of the neotype and its implication
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              403
_journal_page_last               412
_journal_volume                  114
_journal_year                    2020
_chemical_compound_source        'Keshiketeng Banner, Inner Mongolia, China'
_chemical_formula_sum
'Al2.148 Ca2.07 Cl0.86 Fe4.68 H1.14 K0.61 Mg0.06 Mn0.06 Na0.2 O23.14 Si5.972 Ti0.04'
_chemical_name_mineral           Potassic-hastingsite
_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                 105.02
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9587
_cell_length_b                   18.2524
_cell_length_c                   5.3409
_cell_volume                     937.649
_database_code_amcsd             0020941
_exptl_crystal_density_diffrn    3.567
_cod_data_source_file            inputs/fixed/downloads/18/18718.cif
_cod_data_source_block           18718
_cod_original_formula_sum
'K.61 Na.2 Ca2.07 Fe4.68 Al2.148 Mn.06 Mg.06 Ti.04 Si5.972 O23.14 Cl.86 H1.14'
_cod_database_code               9017755
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
KA 0.50000 0.50000 0.00000 0.61000 0.09100 K 0
NaA 0.50000 0.50000 0.00000 0.20000 0.09100 Na 0
CaA 0.50000 0.50000 0.00000 0.07000 0.09100 Ca 0
CaB 0.50000 0.28060 0.50000 1.00000 0.01340 Ca 0
FeM3 0.00000 0.50000 0.00000 1.00000 0.00820 Fe 0
FeM2 0.00000 0.40840 0.50000 1.00000 0.01250 Fe 0
FeM1 0.50000 0.17910 0.00000 0.84000 0.00520 Fe 0
AlM1 0.50000 0.17910 0.00000 0.06000 0.00520 Al 0
MnM1 0.50000 0.17910 0.00000 0.03000 0.00520 Mn 0
MgM1 0.50000 0.17910 0.00000 0.03000 0.00520 Mg 0
TiM1 0.50000 0.17910 0.00000 0.02000 0.00520 Ti 0
AlT1 0.72140 0.41460 0.70020 0.50700 0.00840 Al 0
SiT1 0.72140 0.41460 0.70020 0.49300 0.00840 Si 0
SiT2 0.70930 0.32770 0.19010 1.00000 0.00790 Si 0
O1 0.66670 0.50000 0.70740 1.00000 0.01720 O 0
O2 0.65790 0.37980 0.40260 1.00000 0.01460 O 0
O3 0.63130 0.25160 0.20770 1.00000 0.01350 O 0
O4 0.65300 0.36320 -0.10160 1.00000 0.01420 O 0
O5 0.87800 0.32310 0.26840 1.00000 0.01170 O 0
O6 0.89370 0.40930 0.78630 1.00000 0.01240 O 0
O-HW 0.88900 0.50000 0.28900 0.57000 0.01400 O 0
ClW 0.83400 0.50000 0.26200 0.43000 0.01700 Cl 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
;
2023-05-23T09:21:34+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 0020941
