#------------------------------------------------------------------------------
#$Date: 2024-08-03 12:19:43 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010843.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_9010843
loop_
_publ_author_name
'Sokolova, E.'
'Camara, F.'
_publ_section_title
;
 Re-investigation of the crystal structure of magnesium astrophyllite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              253
_journal_page_last               260
_journal_paper_doi               10.1127/0935-1221/2008/0020-1796
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source
'Mt. Yukspor, Khibina alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ba0.01 Ca0.14 F0.17 Fe3.2 H4 K1.96 Mg2.05 Mn0.75 Na1.65 Nb0.03 O30 Si8 Ti1.97'
_chemical_name_mineral           Astrophyllite
_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                 99.615
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3327
_cell_length_b                   23.1535
_cell_length_c                   10.3775
_cell_volume                     1263.317
_database_code_amcsd             0007257
_exptl_crystal_density_diffrn    3.155
_cod_original_formula_sum
'K1.96 Ba.01 Na1.65 Ca.14 Fe3.2 Mn.75 Mg2.05 (Ti1.97 Nb.03) Si8 O30 H4 F.17'
_cod_database_code               9010843
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
KA 0.50000 0.13847 0.50000 0.98000 0.02670 K 0
BaA 0.50000 0.13847 0.50000 0.00500 0.02670 Ba 0
NaB 0.00000 0.00000 0.50000 0.65000 0.01030 Na 0
CaB 0.00000 0.00000 0.50000 0.14000 0.01030 Ca 0
NaM1 0.00000 0.00000 0.00000 1.00000 0.01290 Na 0
FeM2 0.50000 0.07440 0.00000 0.62500 0.00930 Fe 0
MnM2 0.50000 0.07440 0.00000 0.37500 0.00930 Mn 0
FeM3 0.00000 0.14505 0.00000 0.60000 0.00910 Fe 0
MgM3 0.00000 0.14505 0.00000 0.40000 0.00910 Mg 0
MgM4 0.50000 0.21399 0.00000 0.62500 0.00980 Mg 0
FeM4 0.50000 0.21399 0.00000 0.37500 0.00980 Fe 0
TiD 0.43702 0.00000 0.28713 0.98500 0.00640 Ti 0
NbD 0.43702 0.00000 0.28713 0.01500 0.00640 Nb 0
SiT1 0.07901 0.21773 0.73587 1.00000 0.00730 Si 0
SiT2 0.07573 0.08555 0.72932 1.00000 0.00760 Si 0
O1 0.40350 0.00000 0.11780 1.00000 0.01070 O 0
O2 0.13930 0.08202 0.88680 1.00000 0.01090 O 0
O3 0.29820 0.05764 0.66090 1.00000 0.01520 O 0
O4 0.19660 0.05755 0.32870 1.00000 0.01700 O 0
O5 0.05370 0.15325 0.67690 1.00000 0.01610 O 0
O6 0.12980 0.21770 0.89300 1.00000 0.00960 O 0
O7 0.81410 0.74859 0.67810 1.00000 0.01390 O 0
O-h8 0.36560 0.14762 0.10300 1.00000 0.01150 O 0
H 0.38600 0.14200 0.19100 1.00000 0.01380 H 0
F 0.50000 0.00000 0.50000 0.17000 0.00900 F 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
;
2023-05-18T08:43:34+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
;
2024-08-02T12:21:35+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh8' -> 'O-h8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007257
