#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008298.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9008298
loop_
_publ_author_name
'Walitzi E M'
'Walter F'
_publ_section_title
;
 Verfeinerung der kristallstruktur eines basaltischen magnesio-hastingsites
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              197
_journal_page_last               208
_journal_volume                  156
_journal_year                    1981
_chemical_compound_source        'Untertiefenbach, Austria'
_chemical_formula_sum
'Al2.06 Ca1.9 Fe1.654 H0.88 K0.35 Mg3.136 Na0.73 O24 Si5.94 Ti0.315'
_chemical_name_mineral           Magnesiohastingsite
_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                 105.26
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.880
_cell_length_b                   18.0120
_cell_length_c                   5.324
_cell_volume                     914.045
_database_code_amcsd             0010840
_exptl_crystal_density_diffrn    3.265
_cod_original_formula_sum
'Na.73 K.35 Ca1.9 Fe1.654 Mg3.136 Ti.315 (Si5.94 Al2.06) O24 H.88'
_cod_database_code               9008298
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
NaA2 0.00000 0.48900 0.00000 0.17000 Na 0
KA2 0.00000 0.48900 0.00000 0.07500 K 0
NaAm 0.04400 0.50000 0.09200 0.14500 Na 0
KAm 0.04400 0.50000 0.09200 0.10000 K 0
CaM4 0.00000 0.27920 0.50000 0.95000 Ca 0
NaM4 0.00000 0.27920 0.50000 0.05000 Na 0
FeM1 0.00000 0.08640 0.50000 0.29000 Fe 0
MgM1 0.00000 0.08640 0.50000 0.71000 Mg 0
Fe2+M2 0.00000 0.17720 0.00000 0.09400 Fe 0
Fe3+M2 0.00000 0.17720 0.00000 0.26400 Fe 0
MgM2 0.00000 0.17720 0.00000 0.57200 Mg 0
TiM2 0.00000 0.17720 0.00000 0.10500 Ti 0
Fe2+M3 0.00000 0.00000 0.00000 0.09400 Fe 0
Fe3+M3 0.00000 0.00000 0.00000 0.26400 Fe 0
MgM3 0.00000 0.00000 0.00000 0.57200 Mg 0
TiM3 0.00000 0.00000 0.00000 0.10500 Ti 0
SiT1 0.28020 0.08560 0.30370 0.60000 Si 0
AlT1 0.28020 0.08560 0.30370 0.40000 Al 0
SiT2 0.29120 0.17280 0.81370 0.88500 Si 0
AlT2 0.29120 0.17280 0.81370 0.11500 Al 0
O1 0.10440 0.08830 0.21800 1.00000 O 0
O2 0.11880 0.17280 0.73300 1.00000 O 0
O-H3 0.10610 0.00000 0.71300 1.00000 O 1
O4 0.36610 0.25050 0.78800 1.00000 O 0
O5 0.34980 0.14090 0.11400 1.00000 O 0
O6 0.34540 0.11690 0.61100 1.00000 O 0
O7 0.33690 0.00000 0.28000 1.00000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:00+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
;
2024-08-02T12:21:10+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010840
