#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009832.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_9009832
loop_
_publ_author_name
'Romming, C.'
'Raade, G.'
_publ_section_title
;
 The crystal structure of natural and synthetic holtedahlite
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              91
_journal_page_last               100
_journal_paper_doi               10.1007/BF01164319
_journal_volume                  40
_journal_year                    1989
_chemical_compound_source
'Tingelstadtjern serpentine-magnesium deposit, Modum, Norway'
_chemical_formula_sum            'C0.24 H6.76 Mg12 O29.76 P5.76'
_chemical_name_mineral           Holtedahlite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.203
_cell_length_b                   11.203
_cell_length_c                   4.977
_cell_volume                     540.962
_database_code_amcsd             0014621
_exptl_crystal_density_diffrn    2.934
_cod_original_formula_sum        'Mg12 P5.76 C.24 O29.76 H6.76'
_cod_database_code               9009832
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-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
Mg1 0.67060 0.14796 0.00000 1.00000 0.01100 Mg 0
Mg2 0.82494 0.14560 0.50320 1.00000 0.00800 Mg 0
P1 0.00000 0.00000 0.72730 0.76000 0.00600 P 0
C1 0.00000 0.00000 0.61500 0.24000 0.00700 C 0
P2 0.66667 0.33333 0.47860 1.00000 0.00500 P 0
P3 0.66114 0.66114 0.02890 1.00000 0.00500 P 0
O1 0.12550 0.12550 0.62610 1.00000 0.01500 O 0
O2 0.72140 0.23950 0.36620 1.00000 0.01000 O 0
O3 0.73290 0.73290 0.29290 1.00000 0.01000 O 0
O4 0.87070 0.24380 0.86350 1.00000 0.00900 O 0
O5 0.52730 0.52730 0.09470 1.00000 0.01000 O 0
O6 0.66667 0.33333 0.79860 1.00000 0.01300 O 0
O-H1 0.37130 0.37130 0.69180 1.00000 0.01000 O 1
O-H2 0.27970 0.27970 0.19390 1.00000 0.01000 O 1
O-H3 0.00000 0.00000 0.03800 0.76000 0.03300 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
;
2023-05-10T18:52:12+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
;
2024-08-02T12:21:24+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014621
