#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011161.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_9011161
loop_
_publ_author_name
'Kostiner, E.'
'Rea, J. R.'
_publ_section_title
;
 The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              250
_journal_page_last               253
_journal_paper_doi               10.1107/S0567740876002690
_journal_volume                  32
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca9 H Mn O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.438
_cell_length_b                   10.438
_cell_length_c                   37.150
_cell_volume                     3505.291
_database_code_amcsd             0009550
_exptl_crystal_density_diffrn    3.074
_cod_original_cell_volume        3505.290
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Mn Ca9 P7 O28 H'
_cod_database_code               9011161
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.00000 0.00000 0.00000 Mn 0
Ca1 0.29540 0.15850 0.67216 Ca 0
Ca2 0.28130 0.14640 0.56572 Ca 0
Ca3 0.38740 0.17980 0.76784 Ca 0
P1 0.00000 0.00000 0.75426 P 0
P2 0.31660 0.14310 0.86498 P 0
P3 0.35240 0.15900 0.96737 P 0
O1 0.27980 0.09550 0.82590 O 0
O2 0.24490 0.23180 0.87830 O 0
O3 0.27080 0.00060 0.88680 O 0
O4 0.48680 0.24150 0.87110 O 0
O5 0.40170 0.19530 0.00750 O 0
O6 0.40200 0.05120 0.95420 O 0
O7 0.41740 0.30630 0.94730 O 0
O8 0.18170 0.08020 0.96290 O 0
O-H9 0.00000 0.00000 0.79720 O 1
O10 -0.01820 0.13030 0.74250 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
;
2023-05-10T18:53:00+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
;
2024-08-02T12:21:38+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH9' -> 'O-H9'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009550
