#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/50/9005016.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_9005016
loop_
_publ_author_name
'Armbruster, T.'
_publ_section_title
;
 Crystal chemistry of double-ring silicates:
 structure of roedderite at 100 and 300 K
 T= 300 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              715
_journal_page_last               718
_journal_paper_doi               10.1127/ejm/1/5/0715
_journal_volume                  1
_journal_year                    1989
_chemical_formula_sum
'Fe0.12 K0.94 Mg4.75 Mn0.1 Na1.02 O30 Si12 Ti0.01'
_chemical_name_mineral           Roedderite
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.141
_cell_length_b                   10.141
_cell_length_c                   14.286
_cell_volume                     1272.339
_database_code_amcsd             0006361
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    2.624
_cod_original_formula_sum
'K.94 Na1.02 Mg4.75 Fe.12 Mn.1 Ti.01 Si12 O30'
_cod_database_code               9005016
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
-x+y,-x,1/2-z
y,x,-z
-y,x-y,z
x-y,-y,1/2+z
x,y,1/2-z
-x,-x+y,-z
-x+y,-x,z
y,x,1/2+z
-y,x-y,1/2-z
x-y,-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
KC 0.00000 0.00000 0.00000 0.94000 0.02014 K 0
NaB1* 0.33333 0.66667 0.27130 0.46000 0.02406 Na 0
NaB2* 0.33333 0.66667 0.77130 0.05000 0.02406 Na 0
MgA 0.33333 0.66667 0.50350 0.95000 0.00887 Mg 0
FeA 0.33333 0.66667 0.50350 0.02400 0.00887 Fe 0
MnA 0.33333 0.66667 0.50350 0.02000 0.00887 Mn 0
TiA 0.33333 0.66667 0.50350 0.00200 0.00887 Ti 0
MgT2 0.49690 0.00000 0.00000 0.95000 0.00861 Mg 0
FeT2 0.49690 0.00000 0.00000 0.02400 0.00861 Fe 0
MnT2 0.49690 0.00000 0.00000 0.02000 0.00861 Mn 0
TiT2 0.49690 0.00000 0.00000 0.00200 0.00861 Ti 0
SiT1 0.23900 0.35350 0.64031 1.00000 0.00552 Si 0
SiT11 -0.23560 -0.35130 0.63996 1.00000 0.00557 Si 0
O1 0.14270 0.39940 0.25000 1.00000 0.01545 O 0
O11 -0.12170 -0.39160 0.25000 1.00000 0.01545 O 0
O2 0.21470 0.27130 0.38620 1.00000 0.01431 O 0
O22 -0.22350 -0.28190 0.38070 1.00000 0.01431 O 0
O3 0.15880 0.49900 0.42040 1.00000 0.00963 O 0
O33 -0.15340 -0.49590 0.42290 1.00000 0.00963 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
;
2023-05-23T09:19:16+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
;
2024-08-02T12:20:51+03:00
;Changed the following '_atom_site_aniso_label' values:
'NaB1'' -> 'NaB1*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006361
