#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017190.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_9017190
loop_
_publ_author_name
'Haring, M. M. M.'
'McDonald, A. M.'
_publ_section_title
;
 Steedeite, NaMn2[Si3BO9](OH)2: characterization, crystal-structure determination, and origin
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              47
_journal_page_last               60
_journal_volume                  52
_journal_year                    2014
_chemical_compound_source        'Poudrette quarry, Monteregie, Quebec, Canada'
_chemical_formula_sum            'B Fe0.1 H2 Mn1.9 Na O11 Si3'
_chemical_name_mineral           Steedeite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.91
_cell_angle_beta                 102.19
_cell_angle_gamma                102.78
_cell_formula_units_Z            2
_cell_length_a                   6.837
_cell_length_b                   7.575
_cell_length_c                   8.841
_cell_volume                     424.812
_database_code_amcsd             0020229
_exptl_crystal_density_diffrn    3.174
_cod_data_source_file            inputs/fixed/downloads/07/07402.cif
_cod_data_source_block           07402
_cod_original_formula_sum        'Na (Mn1.9 Fe.1) Si3 B O11 H2'
_cod_database_code               9017190
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
Na -0.12470 0.64118 0.81008 1.00000 0.01990 Na 0
Mn1 0.12800 0.87518 0.60727 0.95000 0.00946 Mn 0
Fe1 0.12800 0.87518 0.60727 0.05000 0.00946 Fe 0
Mn2 -0.38639 0.86495 0.59872 0.95000 0.01037 Mn 0
Fe2 -0.38639 0.86495 0.59872 0.05000 0.01037 Fe 0
Si1 -0.27055 0.52647 0.38313 1.00000 0.00760 Si 0
Si2 -0.53952 0.74187 0.21311 1.00000 0.00800 Si 0
Si3 0.01582 0.73835 0.22546 1.00000 0.00710 Si 0
B -0.27980 0.87570 0.02910 1.00000 0.00570 B 0
O1 0.44150 0.07980 0.63880 1.00000 0.01010 O 0
O2 -0.18870 0.68530 0.54740 1.00000 0.01040 O 0
O3 -0.48060 0.78300 0.05240 1.00000 0.01400 O 0
O4 0.08390 0.92050 0.36860 1.00000 0.01010 O 0
O5 -0.12740 0.77080 0.06980 1.00000 0.01350 O 0
O6 0.32170 0.68410 0.59760 1.00000 0.01100 O 0
O7 -0.09390 0.55400 0.28050 1.00000 0.01170 O 0
O8 -0.79250 0.67850 0.16780 1.00000 0.01090 O 0
O9 -0.47640 0.56220 0.26880 1.00000 0.01330 O 0
OOH10 0.19850 0.92900 0.86890 1.00000 0.01270 O 0
OOH11 -0.30530 0.88050 0.86090 1.00000 0.02440 O 0
H1 0.28700 0.85500 0.91400 1.00000 0.05300 H 0
H2 -0.41700 0.76600 0.84000 1.00000 0.39000 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
;
2023-05-23T09:20:30+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 0020229
