#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015417.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_9015417
loop_
_publ_author_name
'Zhukhlistov, A. P.'
_publ_section_title
;
 Crystal structure of celadonite from the electron diffraction data
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              902
_journal_page_last               906
_journal_paper_doi               10.1134/1.2132393
_journal_volume                  50
_journal_year                    2005
_chemical_compound_source
'Krivoi mine, Khibiny Massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Al0.42 Ca0.04 Fe1.3 H2 K0.78 Mg0.58 O12 Si3.68 Ti0.02'
_chemical_name_mineral           Celadonite
_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                 100.53
_cell_angle_gamma                90
_cell_length_a                   5.227
_cell_length_b                   9.053
_cell_length_c                   10.153
_cell_formula_units_Z            2
_cell_volume                     472.349
_database_code_amcsd             0019600
_exptl_crystal_density_diffrn    3.012
_cod_original_formula_sum
'K.78 Ca.04 Fe1.3 Al.42 Mg.58 Ti.02 Si3.68 O12 H2'
_cod_database_code               9015417
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
K 0.50000 0.00000 0.50000 0.78000
Ca 0.50000 0.00000 0.50000 0.04000
Fe3+M 0.50000 0.16630 0.00000 0.51000
AlM 0.50000 0.16630 0.00000 0.05000
MgM 0.50000 0.16630 0.00000 0.29000
Fe2+M 0.50000 0.16630 0.00000 0.14000
TiM 0.50000 0.16630 0.00000 0.01000
SiT 0.41390 0.33290 0.27360 0.92000
AlT 0.41390 0.33290 0.27360 0.08000
O1 0.18790 0.25070 0.33480 1.00000
O2 0.44260 0.50000 0.33150 1.00000
O3 0.36840 0.32570 0.11370 1.00000
O4 0.39540 0.00000 0.11260 1.00000
H 0.20400 0.00000 0.10500 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019600
