#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010566.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_9010566
loop_
_publ_author_name
'McDonald, A. M.'
'Grice, J. D.'
'Chao, G. Y.'
_publ_section_title
;
 The crystal structure of yoshimuraite, a layered Ba-Mn-Ti silicophosphate,
 with comments on five-coordinated Ti
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              649
_journal_page_last               656
_journal_paper_doi               10.2113/gscanmin.38.3.649
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum
'Ba2 Fe0.22 H Mn2 O13 P0.46 S0.34 Si2.17 Ti0.78'
_chemical_name_mineral           Yoshimuraite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.62
_cell_angle_beta                 89.98
_cell_angle_gamma                95.50
_cell_formula_units_Z            2
_cell_length_a                   6.999
_cell_length_b                   14.748
_cell_length_c                   5.386
_cell_volume                     552.277
_database_code_amcsd             0005651
_exptl_crystal_density_diffrn    4.385
_cod_original_formula_sum        'Ba2 Mn2 (Ti.78 Fe.22) Si2.17 P.46 S.34 O13 H'
_cod_database_code               9010566
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_type_symbol
_atom_site_attached_hydrogens
Ba1 0.33664 0.32839 0.22065 1.00000 Ba 0
Ba2 0.82198 0.39244 -0.26926 1.00000 Ba 0
Mn1 0.00000 0.00000 0.00000 1.00000 Mn 0
Mn2 0.24817 -0.00484 0.49933 1.00000 Mn 0
Mn3 0.00000 0.50000 0.00000 1.00000 Mn 0
Ti 0.79479 0.20281 0.19897 0.78000 Ti 0
Fe 0.79479 0.20281 0.19897 0.22000 Fe 0
Si1 0.06444 0.18813 -0.30518 1.00000 Si 0
Si2 0.51303 0.18517 0.69546 1.00000 Si 0
P 0.71812 0.52290 0.25371 0.46000 P 0
S 0.71812 0.52290 0.25371 0.34000 S 0
Si 0.71812 0.52290 0.25371 0.17000 Si 0
O1 0.68966 0.41905 0.23644 1.00000 O 0
O2 0.60802 0.23223 0.45759 1.00000 O 0
O3 -0.00953 0.23529 -0.04731 1.00000 O 0
O4 -0.00825 0.23654 0.45609 1.00000 O 0
O5 0.60787 0.23087 -0.04905 1.00000 O 0
O6 0.82858 0.55356 0.03761 1.00000 O 0
O7 0.17183 0.44764 0.51800 1.00000 O 0
O8 0.48855 -0.07530 0.32539 1.00000 O 0
O9 -0.22796 0.08182 0.18342 1.00000 O 0
O10 0.29597 0.21492 0.69743 1.00000 O 0
O-H11 0.26219 0.06656 0.17306 1.00000 O 1
O12 0.01737 0.07821 -0.32642 1.00000 O 0
O13 0.53965 0.57034 0.26244 1.00000 O 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
;
2023-05-10T18:52:37+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 0005651