#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005540.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_9005540
loop_
_publ_author_name
'Krivovichev, S. V.'
'Britvin, S. N.'
'Burns, P. C.'
'Yakovenchuk, V. N.'
_publ_section_title
;Crystal structure of rimkorolgite, Ba[Mg5(H2O)7(PO4)4](H2O), and its
 comparison with bakhchisaraitsevite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              397
_journal_page_last               402
_journal_paper_doi               10.1127/0935-1221/2002/0014-0397
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Ba H16 Mg5 O24 P4'
_chemical_name_mineral           Rimkorolgite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.025
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3354
_cell_length_b                   12.8304
_cell_length_c                   18.313
_cell_volume                     1958.511
_database_code_amcsd             0006928
_exptl_crystal_density_diffrn    2.642
_cod_original_formula_sum        'Ba Mg5 P4 O24 H16'
_cod_database_code               9005540
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba 0.23818 0.08279 0.00270 0.01680 Ba 0
Mg1 -0.28040 0.18660 -0.06810 0.00600 Mg 0
Mg2 0.19510 -0.07580 -0.22920 0.01440 Mg 0
Mg3 -0.19790 -0.08170 -0.24580 0.01130 Mg 0
Mg4 -0.29560 -0.31270 -0.26910 0.01030 Mg 0
Mg5 0.31290 -0.30530 -0.24570 0.00930 Mg 0
P1 -0.02130 0.09410 -0.14700 0.01060 P 0
P2 -0.01080 -0.25560 -0.14990 0.00970 P 0
P3 0.49000 -0.02280 0.14849 0.00970 P 0
P4 0.51250 0.14080 0.34730 0.01050 P 0
Wat1 0.36840 0.21500 0.53380 0.02860 O 2
Wat2 0.25300 -0.44560 -0.19040 0.01260 O 2
O3 -0.05360 0.06700 -0.06790 0.01690 O 0
O4 -0.01430 -0.00330 -0.19630 0.01060 O 0
Wat5 -0.24620 -0.44720 -0.20510 0.01220 O 2
O6 0.44840 -0.06320 0.07110 0.01000 O 0
O7 0.14850 -0.22190 -0.18600 0.01060 O 0
O8 -0.02960 -0.20060 -0.07670 0.01350 O 0
O9 0.64520 0.15930 0.28980 0.01100 O 0
O10 0.13340 0.15490 -0.15200 0.01780 O 0
O11 -0.14800 -0.22770 -0.20160 0.01310 O 0
Wat12 0.51260 -0.26300 -0.17490 0.01530 O 2
O13 -0.16600 0.16250 -0.16940 0.01420 O 0
O14 0.36450 0.05920 0.16970 0.01360 O 0
O15 0.34990 0.16950 0.31260 0.01060 O 0
O16 0.49580 -0.11570 0.20220 0.01100 O 0
O17 0.51120 0.02410 0.37000 0.01310 O 0
Wat18 -0.00500 0.37530 -0.18110 0.01760 O 2
Wat19 -0.27040 0.15430 0.03880 0.02790 O 2
O20 0.65680 0.02900 0.14670 0.01320 O 0
O21 -0.00720 -0.37580 -0.13750 0.01340 O 0
Wat22 0.70630 0.00640 0.49300 0.07000 O 2
O23 0.54850 0.20830 0.41490 0.01500 O 0
Wat24 -0.11510 0.31300 -0.03760 0.02420 O 2
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
;
2023-05-10T18:50:11+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 0006928
