#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/79/9017904.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_9017904
loop_
_publ_author_name
'Panikorovskii, T. L.'
'Pekov, I. V.'
'Krzhizhanovskaya, M. G.'
'Yakovenchuk, V. N.'
'Britven, S. N.'
'Gurzhiy, V. V.'
'Bocharov, V. N.'
'Yapaskurt, V. O.'
'Krivovichev, S. V.'
_publ_section_title
;
 Tiettaite K4Na12Fe3+Si16O41(OH)4·2H2O: A mineral with a novel type of
 microporous heteropolyhedral framework
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              76
_journal_page_last               85
_journal_volume                  66
_journal_year                    2021
_chemical_compound_source
'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum            'Fe H14.1 K4 Na10 O50.3 Si16'
_chemical_name_mineral           Tiettaite
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   28.866
_cell_length_b                   10.707
_cell_length_c                   17.425
_cell_volume                     5385.514
_database_code_amcsd             0020968
_exptl_crystal_density_diffrn    2.110
_cod_data_source_file            inputs/fixed/split/14974.cif
_cod_data_source_block           14974
_cod_original_formula_sum        'K4 Na10 Fe Si16 O50.3 H14.1'
_cod_database_code               9017904
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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
K1 0.50000 0.92300 0.66400 1.00000 0.00370
K2 0.50000 0.45600 0.64600 1.00000 0.00370
Na1 0.50000 0.26600 0.57700 1.00000 0.00570
Na2 0.35800 0.92400 0.63600 1.00000 0.00570
Na3 0.33900 0.00000 0.50000 1.00000 0.00570
Na4 0.35700 0.46400 0.50100 0.50000 0.00570
Fe1 0.45020 0.00000 0.50000 0.50000 0.00100
Si1 0.44500 0.82800 0.25000 1.00000 0.00270
Si2 0.39590 0.77100 0.40800 1.00000 0.00270
Si3 0.44900 0.70000 0.54500 1.00000 0.00270
Si4 0.39000 0.60100 0.69800 0.50000 0.00270
Si5 0.29100 0.71000 0.34100 0.50000 0.00270
Si6 0.28300 0.41200 0.33800 0.50000 0.00270
O1 0.39900 0.91800 0.43700 1.00000 0.00270
O2 0.45000 0.84900 0.56600 1.00000 0.00270
O3 0.50000 0.64800 0.53600 1.00000 0.00270
O4 0.42200 0.62200 0.61600 1.00000 0.00270
O5 0.42200 0.68100 0.46600 1.00000 0.00270
O6 0.34000 0.72200 0.39600 1.00000 0.00270
O7 0.41900 0.76800 0.32900 1.00000 0.00270
O8 0.50000 0.79200 0.25000 1.00000 0.00270
O9 0.43900 0.98400 0.25000 1.00000 0.00270
O-H10 0.50000 0.07000 0.56500 1.00000 0.00270
O-H11 0.50000 0.69900 0.68400 1.00000 0.00270
O-H12 0.29000 0.98400 0.75000 1.00000 0.00270
O13 0.39000 0.73100 0.75000 1.00000 0.00270
O14 0.41300 0.49000 0.75000 0.50000 0.00270
O15 0.33700 0.56700 0.67400 0.50000 0.00270
O16 0.33200 0.39000 0.38200 0.25000 0.00270
O17 0.29000 0.38600 0.25000 0.50000 0.00270
O18 0.26600 0.56700 0.35200 0.50000 0.00270
O-H19 0.30300 0.73300 0.25000 0.75000 0.00270
O-H20 0.25500 0.81800 0.37100 0.50000 0.00270
Wat21 0.27769 0.89356 0.40283 0.37500 0.00270
O-h21 0.27769 0.89356 0.40283 0.12500 0.00270
Wat22 0.25469 0.09356 0.50883 0.20000 0.00270
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020968