#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017200.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_9017200
loop_
_publ_author_name
'Lussier, A. J.'
'Hawthorne, F. C.'
'Abdu, Y. A.'
'Ball, N. A.'
'Tait, K. T.'
'Back, M. E.'
'Steede, A. H.'
'Taylor, R.'
'McDonald, A. M.'
_publ_section_title
;
 Ferro-ferri-nyboite, NaNa2(Fe2+3Fe3+2)Si8O22(OH)2, a new clinoamphibole from
 Mont Saint-Hilaire, Quebec, Canada: description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1019
_journal_page_last               1026
_journal_volume                  52
_journal_year                    2015
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
'Al0.59 Ca0.17 F0.42 Fe4.53 H1.58 K0.27 Mg0.06 Mn0.31 Na2.51 O23.58 Si7.41 Ti0.06 Zn0.01'
_chemical_name_mineral           Ferro-ferri-nyboite
_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                 103.813
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9190
_cell_length_b                   18.0885
_cell_length_c                   5.3440
_cell_volume                     931.091
_database_code_amcsd             0020466
_exptl_crystal_density_diffrn    3.428
_cod_data_source_file            inputs/fixed/downloads/07/07412.cif
_cod_data_source_block           07412
_cod_original_formula_sum
'Si7.41 Al.59 Fe4.53 Mn.31 Ti.06 Zn.01 Mg.06 Na2.51 Ca.17 K.27 O23.58 F.42 H1.58'
_cod_database_code               9017200
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
Si1 0.27830 0.08604 0.29111 0.85250 0.00703 Si 0
Al1 0.27830 0.08604 0.29111 0.14750 0.00703 Al 0
Si2 0.28889 0.17093 0.80075 1.00000 0.00808 Si 0
Fe1 0.00000 0.09148 0.50000 0.89500 0.01009 Fe 0
Mn1 0.00000 0.09148 0.50000 0.10500 0.01009 Mn 0
Fe2+2 0.00000 0.18347 0.00000 0.33000 0.00791 Fe 0
Fe3+2 0.00000 0.18347 0.00000 0.64000 0.00791 Fe 0
Ti2 0.00000 0.18347 0.00000 0.03000 0.00791 Ti 0
Fe3 0.00000 0.00000 0.00000 0.80000 0.00910 Fe 0
Mn3 0.00000 0.00000 0.00000 0.10000 0.00910 Mn 0
Zn3 0.00000 0.00000 0.00000 0.01000 0.00910 Zn 0
Mg3 0.00000 0.00000 0.00000 0.06000 0.00910 Mg 0
Na4 0.00000 0.27795 0.50000 0.91500 0.01670 Na 0
Ca4 0.00000 0.27795 0.50000 0.08500 0.01670 Ca 0
NaA2 0.00000 0.51270 0.00000 0.11330 0.01710 Na 0
KA2 0.00000 0.51270 0.00000 0.04500 0.01710 K 0
NaAm 0.03680 0.50000 0.09100 0.11330 0.01710 Na 0
KAm 0.03680 0.50000 0.09100 0.04500 0.01710 K 0
NaAm2 0.08500 0.50000 0.16000 0.11330 0.01710 Na 0
KAm2 0.08500 0.50000 0.16000 0.04500 0.01710 K 0
O1 0.10960 0.09085 0.20690 1.00000 0.01020 O 0
O2 0.12071 0.17298 0.73490 1.00000 0.01080 O 0
O3 0.10990 0.00000 0.70740 0.79000 0.02210 O 0
F3 0.10990 0.00000 0.70740 0.21000 0.02210 F 0
O4 0.36500 0.24827 0.79750 1.00000 0.01340 O 0
O5 0.34760 0.12845 0.08000 1.00000 0.01450 O 0
O6 0.33940 0.11873 0.58210 1.00000 0.01430 O 0
O7 0.33270 0.00000 0.29400 1.00000 0.01550 O 0
H 0.21300 0.00000 0.75400 0.79000 0.01500 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
;
2023-05-23T09:20:27+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 0020466
