#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000550.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_9000550
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Samuelsonite: its crystal structure and relation to apatite and octacalcium
 phosphate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              229
_journal_page_last               245
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum
'Al2 Ba0.42 Ca8.92 Fe0.82 H2 Mn1.8 Na1.02 O42 P10'
_chemical_name_mineral           Samuelsonite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.75
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.495
_cell_length_b                   6.805
_cell_length_c                   14.000
_cell_volume                     1624.935
_database_code_amcsd             0000561
_exptl_crystal_density_diffrn    3.313
_cod_original_formula_sum
'Ba.42 Ca8.92 Fe.82 Na1.02 Mn1.8 P10 Al2 O42 H2'
_cod_database_code               9000550
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_type_symbol
_atom_site_attached_hydrogens
Ba1 0.50000 0.50000 0.50000 0.42000 Ba 0
Ca2_1 0.41840 0.50000 0.41330 0.46000 Ca 0
Fe1 0.00000 0.23760 0.00000 0.41000 Fe 0
Na1 0.00000 0.23760 0.00000 0.41000 Na 0
Mn2 0.06070 0.00000 0.24660 0.90000 Mn 0
Na2 0.06070 0.00000 0.24660 0.10000 Na 0
Ca1 0.41030 0.00000 0.15750 1.00000 Ca 0
Ca2_2 0.11630 0.50000 0.42460 1.00000 Ca 0
Ca3 0.25840 0.25280 0.30580 1.00000 Ca 0
P1 0.16220 0.00000 0.10460 1.00000 P 0
P2 0.41260 0.00000 0.37140 1.00000 P 0
P3 0.18680 0.00000 0.44610 1.00000 P 0
P4 0.07720 0.50000 0.15790 1.00000 P 0
P5 0.36650 0.50000 0.18310 1.00000 P 0
Al 0.25000 0.25000 0.00000 1.00000 Al 0
O1 0.07510 0.00000 0.02840 1.00000 O 0
O2 0.16340 0.00000 0.21560 1.00000 O 0
O3 0.20540 0.18380 0.09470 1.00000 O 0
O4 0.33860 0.00000 0.27160 1.00000 O 0
O5 0.48160 0.00000 0.33880 1.00000 O 0
O6 0.40870 0.18100 0.43520 1.00000 O 0
O7 0.26420 0.00000 0.43040 1.00000 O 0
O8 0.20370 0.00000 0.56010 1.00000 O 0
O9 0.14030 0.18030 0.39010 1.00000 O 0
O10 0.08340 0.50000 0.05160 1.00000 O 0
O11 0.15450 0.50000 0.24920 1.00000 O 0
O12 0.02780 0.31720 0.15940 1.00000 O 0
O13 0.31920 0.50000 0.25090 1.00000 O 0
O14 0.45390 0.50000 0.25400 1.00000 O 0
O15 0.34670 0.31470 0.11310 1.00000 O 0
O-H 0.20810 0.50000 -0.00310 1.00000 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
;
2023-05-10T18:46:24+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:45+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:04+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca2'  converted to 'Ca2_1'
duplicated label 'Ca2' at index 7 converted to 'Ca2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000561
