#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017165.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_9017165
loop_
_publ_author_name
'Hawthorne, F. C.'
'Abdu, Y. A.'
'Tait, K. T.'
'Back, M. E.'
_publ_section_title
;
 The crystal structure of yofortierite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              243
_journal_page_last               251
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source
'Poudrette Quarry, Mont St. Hilaire, Quebec, Canada'
_chemical_formula_sum
'Al0.01 Ca0.18 Fe0.22 H17.22 Mg1.02 Mn3.1 O29.28 Si8 Ti0.02 Zn0.11'
_chemical_name_mineral           Yofortierite
_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                 105.878
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1686
_cell_length_b                   17.8583
_cell_length_c                   5.2919
_cell_volume                     1287.907
_database_code_amcsd             0019873
_exptl_crystal_density_diffrn    2.407
_cod_data_source_file            inputs/fixed/downloads/07/07377.cif
_cod_data_source_block           07377
_cod_original_formula_sum
'Si8 Mn3.1 Mg1.02 Al.01 Ti.02 Fe.22 Zn.11 Ca.18 O29.28 H17.22'
_cod_database_code               9017165
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 0.29667 0.41441 0.02119 1.00000 0.01390 Si 0
Si2 0.29544 0.33245 0.52172 1.00000 0.01500 Si 0
Mn1 0.50000 0.50000 0.00000 0.57000 0.01470 Mn 0
Mg1 0.50000 0.50000 0.00000 0.43000 0.01470 Mg 0
Al2 0.50000 0.41128 0.50000 0.00500 0.01710 Al 0
Ti2 0.50000 0.41128 0.50000 0.01000 0.01710 Ti 0
Fe2 0.50000 0.41128 0.50000 0.11000 0.01710 Fe 0
Mn2 0.50000 0.41128 0.50000 0.63500 0.01710 Mn 0
Zn2 0.50000 0.41128 0.50000 0.05500 0.01710 Zn 0
Mg2 0.50000 0.41128 0.50000 0.01500 0.01710 Mg 0
Ca3 0.50000 0.31362 0.00000 0.09000 0.01830 Ca 0
Mn3 0.50000 0.31362 0.00000 0.63000 0.01830 Mn 0
Mg3 0.50000 0.31362 0.00000 0.28000 0.01830 Mg 0
O1 0.41446 0.40991 0.10740 1.00000 0.01770 O 0
O2 0.41240 0.33161 0.60840 1.00000 0.02380 O 0
O3 0.25000 0.25000 0.50000 1.00000 0.03160 O 0
O4 0.57540 0.50000 0.39660 0.67000 0.02080 O 0
Wat4 0.57540 0.50000 0.39660 0.33000 0.02080 O 2
O5 0.25720 0.50000 0.00700 1.00000 0.02120 O 0
O6 0.25093 0.37121 0.23290 1.00000 0.01900 O 0
O7 0.25140 0.37756 0.73340 1.00000 0.02000 O 0
Wat8 0.40650 0.23060 0.10330 1.00000 0.05060 O 2
Wat9 0.57760 0.00000 0.27600 0.82000 0.16000 O 2
Wat10 0.50000 0.12610 0.50000 0.82000 0.08800 O 2
H 0.64720 0.50000 0.45600 0.67000 0.07000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:53+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 0019873
