#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017875.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_9017875
loop_
_publ_author_name
'Sokolova, E.'
'Day, M. C.'
'Hawthorne, F. C.'
'Agakhanov, A. A.'
'Camara, F.'
'Uvarova, Y. A.'
'Della Ventura, G.'
_publ_section_title
;
 From structure topology to chemical composition. XXIX. Revision of the crystal
 structure of perraultite, NaBaMn4Ti2(Si2O7)2O2(OH)2F, a seidozerite-supergroup
 TS-block mineral from the Oktyabr'skii massiff, Ukraine, and discreditation of surkhobite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1
_journal_page_last               15
_journal_volume                  59
_journal_year                    2021
_chemical_compound_source        'Oktyabr'skii massif, Donetsk region, Ukraine'
_chemical_formula_sum
'Al0.04 Ba1.16 Ca0.55 F2.62 Fe2.56 H3.38 K0.82 Mg0.08 Mn5.04 Na1.42 Nb0.32 O35.38 Rb0.06 Si8 Ti3.68 Zn0.16 Zr0.04'
_chemical_name_mineral           Perraultite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                108.174
_cell_angle_beta                 99.186
_cell_angle_gamma                89.99
_cell_formula_units_Z            2
_cell_length_a                   10.741
_cell_length_b                   13.841
_cell_length_c                   11.079
_cell_volume                     1542.674
_database_code_amcsd             0020975
_exptl_crystal_density_diffrn    3.742
_cod_data_source_file            inputs/fixed/split/07443.cif
_cod_data_source_block           07443
_cod_original_formula_sum
'Mn5.04 Fe2.56 Zn.16 Mg.08 Al.04 Zr.04 (Ti3.68 Nb.32) Si8 Ba1.16 K.82 Rb.06 Na1.42 Ca.55 O35.38 F2.62 H3.38'
_cod_database_code               9017875
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
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
MnMO(1) 0.00000 0.00000 0.50000 0.63000 0.00825 Mn 0
Fe2+MO(1) 0.00000 0.00000 0.50000 0.30000 0.00825 Fe 0
Fe3+MO(1) 0.00000 0.00000 0.50000 0.02000 0.00825 Fe 0
ZnMO(1) 0.00000 0.00000 0.50000 0.02000 0.00825 Zn 0
MgMO(1) 0.00000 0.00000 0.50000 0.01000 0.00825 Mg 0
AlMO(1) 0.00000 0.00000 0.50000 0.00500 0.00825 Al 0
ZrMO(1) 0.00000 0.00000 0.50000 0.00500 0.00825 Zr 0
MnMO(2) 0.50000 0.00000 0.50000 0.63000 0.01710 Mn 0
Fe2+MO(2) 0.50000 0.00000 0.50000 0.30000 0.01710 Fe 0
Fe3+MO(2) 0.50000 0.00000 0.50000 0.02000 0.01710 Fe 0
ZnMO(2) 0.50000 0.00000 0.50000 0.02000 0.01710 Zn 0
MgMO(2) 0.50000 0.00000 0.50000 0.01000 0.01710 Mg 0
AlMO(2) 0.50000 0.00000 0.50000 0.00500 0.01710 Al 0
ZrMO(2) 0.50000 0.00000 0.50000 0.00500 0.01710 Zr 0
MnMO(3) 0.24838 0.87343 0.48770 0.63000 0.00776 Mn 0
Fe2+MO(3) 0.24838 0.87343 0.48770 0.30000 0.00776 Fe 0
Fe3+MO(3) 0.24838 0.87343 0.48770 0.02000 0.00776 Fe 0
ZnMO(3) 0.24838 0.87343 0.48770 0.02000 0.00776 Zn 0
MgMO(3) 0.24838 0.87343 0.48770 0.01000 0.00776 Mg 0
AlMO(3) 0.24838 0.87343 0.48770 0.00500 0.00776 Al 0
ZrMO(3) 0.24838 0.87343 0.48770 0.00500 0.00776 Zr 0
MnMO(4) 0.74689 0.87093 0.49025 0.63000 0.00785 Mn 0
Fe2+MO(4) 0.74689 0.87093 0.49025 0.30000 0.00785 Fe 0
Fe3+MO(4) 0.74689 0.87093 0.49025 0.02000 0.00785 Fe 0
ZnMO(4) 0.74689 0.87093 0.49025 0.02000 0.00785 Zn 0
MgMO(4) 0.74689 0.87093 0.49025 0.01000 0.00785 Mg 0
AlMO(4) 0.74689 0.87093 0.49025 0.00500 0.00785 Al 0
ZrMO(4) 0.74689 0.87093 0.49025 0.00500 0.00785 Zr 0
MnMO(5) 0.49753 0.74723 0.49547 0.63000 0.01020 Mn 0
Fe2+MO(5) 0.49753 0.74723 0.49547 0.30000 0.01020 Fe 0
Fe3+MO(5) 0.49753 0.74723 0.49547 0.02000 0.01020 Fe 0
ZnMO(5) 0.49753 0.74723 0.49547 0.02000 0.01020 Zn 0
MgMO(5) 0.49753 0.74723 0.49547 0.01000 0.01020 Mg 0
AlMO(5) 0.49753 0.74723 0.49547 0.00500 0.01020 Al 0
ZrMO(5) 0.49753 0.74723 0.49547 0.00500 0.01020 Zr 0
TiMH(1) 0.53378 0.31997 0.20268 0.92000 0.00556 Ti 0
NbMH(1) 0.53378 0.31997 0.20268 0.08000 0.00556 Nb 0
TiMH(2) 0.53351 0.78119 0.20066 0.92000 0.00566 Ti 0
NbMH(2) 0.53351 0.78119 0.20066 0.08000 0.00566 Nb 0
Si(1) 0.77783 0.95008 0.23880 1.00000 0.00590 Si 0
Si(2) 0.30102 0.95095 0.23684 1.00000 0.00599 Si 0
Si(3) 0.77813 0.16840 0.23814 1.00000 0.00574 Si 0
Si(4) 0.30023 0.16904 0.23767 1.00000 0.00586 Si 0
BaAP(1) 0.00000 0.00000 0.00000 1.00000 0.01068 Ba 0
KAP(2) 0.49963 0.03578 0.00007 0.41000 0.03080 K 0
BaAP(2) 0.49963 0.03578 0.00007 0.08000 0.03080 Ba 0
RbAP(2) 0.49963 0.03578 0.00007 0.03000 0.03080 Rb 0
NaBP(1) 0.25000 0.25000 0.00000 0.74000 0.01300 Na 0
CaBP(1) 0.25000 0.25000 0.00000 0.25000 0.01300 Ca 0
NaBP(2) 0.75000 0.25000 0.00000 0.68000 0.01210 Na 0
CaBP(2) 0.75000 0.25000 0.00000 0.30000 0.01210 Ca 0
O(1) 0.90437 0.91856 0.17663 1.00000 0.01070 O 0
O(2) 0.15495 0.91749 0.17383 1.00000 0.01070 O 0
O(3) 0.66365 0.22114 0.17299 1.00000 0.01000 O 0
O(4) 0.39438 0.22217 0.17394 1.00000 0.01020 O 0
O(5) 0.66352 0.86496 0.17115 1.00000 0.00970 O 0
O(6) 0.39450 0.86586 0.17199 1.00000 0.00970 O 0
O(7) 0.40305 0.66962 0.17398 1.00000 0.01060 O 0
O(8) 0.65453 0.66956 0.17208 1.00000 0.01080 O 0
O(9) 0.72537 0.05000 0.20068 1.00000 0.00940 O 0
O(10) 0.33998 0.05024 0.19769 1.00000 0.00950 O 0
O(11) 0.80699 0.97656 0.39455 1.00000 0.00880 O 0
O(12) 0.32079 0.97945 0.39313 1.00000 0.00930 O 0
O(13) 0.30960 0.71842 0.39388 1.00000 0.00890 O 0
O(14) 0.31839 0.21915 0.39332 1.00000 0.00880 O 0
OXOM(1) 0.56498 0.35495 0.37534 1.00000 0.00990 O 0
OXOM(2) 0.56385 0.83178 0.37291 1.00000 0.01050 O 0
O-hXOA(1) 0.56402 0.60170 0.41054 0.85000 0.01140 O 0
FXOA(1) 0.56402 0.60170 0.41054 0.15000 0.01140 F 0
O-hXOA(2) 0.56399 0.10444 0.41416 0.84000 0.01050 O 0
FXOA(2) 0.56399 0.10444 0.41416 0.16000 0.01050 F 0
FXPM 0.50062 0.27386 0.00091 1.00000 0.01260 F 0
H(1) 0.54700 0.58500 0.31700 0.85000 0.01366 H 0
H(2) 0.54800 0.08300 0.32050 0.84000 0.01254 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
;
2023-05-23T09:23:17+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 0020975
