#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/03/9000398.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_9000398
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Bjarebyite, Ba(Mn,Fe)2Al2(OH)3[PO4]3: Its atomic arrangement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              567
_journal_page_last               572
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Al2 Ba0.9 Fe0.9 H3 Mg0.2 Mn0.9 O15 P3 Sr0.1'
_chemical_name_mineral           Bjarebyite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.15
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.930
_cell_length_b                   12.073
_cell_length_c                   4.917
_cell_volume                     521.815
_database_code_amcsd             0000407
_exptl_crystal_density_diffrn    3.989
_cod_original_formula_sum        '(Ba.9 Sr.1) (Mn.9 Fe.9 Mg.2) Al2 P3 O15 H3'
_cod_database_code               9000398
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
Ba 0.54760 0.75000 0.74200 0.90000 0.00874 Ba 0
Sr 0.54760 0.75000 0.74200 0.10000 0.00874 Sr 0
Mn 0.29630 -0.10890 0.20480 0.45000 0.00836 Mn 0
Fe 0.29630 -0.10890 0.20480 0.45000 0.00836 Fe 0
Mg 0.29630 -0.10890 0.20480 0.10000 0.00836 Mg 0
Al 0.08990 0.40030 0.12750 1.00000 0.00773 Al 0
P1 0.15630 0.75000 0.68530 1.00000 0.00773 P 0
P2 0.33120 0.44090 0.70340 1.00000 0.00798 P 0
O1 0.28040 0.75000 0.94220 1.00000 0.01127 O 0
O2 0.22900 0.75000 0.42980 1.00000 0.00950 O 0
O3 0.06020 0.64540 0.68880 1.00000 0.01153 O 0
O4 0.36940 0.55570 0.61530 1.00000 0.01229 O 0
O5 0.25610 0.44950 0.96520 1.00000 0.01165 O 0
O6 0.22510 0.38220 0.46570 1.00000 0.01254 O 0
O7 0.47050 0.36880 0.78590 1.00000 0.01165 O 0
O-H8 0.12200 0.25000 0.00660 1.00000 0.01026 O 1
O-H9 0.05720 0.55670 0.19050 1.00000 0.00975 O 1
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
;
2023-05-10T18:46:15+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 0000407
