#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016384.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_9016384
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 From structure topology to chemical composition. IV. Titanium silicates:
 The orthorhombic polytype of nabalamprophyllite
 from Lovozero Massif, Kola Peninsula, Russia
 Note: polytype nabalamprophyllite-2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1323
_journal_page_last               1331
_journal_paper_doi               10.3749/canmin.46.5.1323
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Lovozero Massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Al0.03 Ba0.87 Ca0.02 F0.65 Fe0.11 H0.89 K0.2 Mg0.04 Mn0.4 Na2.84 Nb0.04 O17.35 Si4 Sr0.47 Ti2.82'
_chemical_name_mineral           Nabalamprophyllite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.564
_cell_length_b                   7.1173
_cell_length_c                   5.4144
_cell_volume                     753.917
_database_code_amcsd             0019470
_exptl_crystal_density_diffrn    3.552
_cod_original_formula_sum
'Ba.87 Sr.47 Na2.84 K.2 Ca.02 Ti2.82 Al.03 Fe.11 Nb.04 Mn.4 Mg.04 Si4 O17.35 F.65 H.89'
_cod_database_code               9016384
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,-y,z
-x,y,-z
-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
BaAP 0.21647 0.00000 0.64420 0.43500 0.00950 Ba 0
SrAP 0.21647 0.00000 0.64420 0.23500 0.00950 Sr 0
NaAP 0.21647 0.00000 0.64420 0.14000 0.00950 Na 0
KAP 0.21647 0.00000 0.64420 0.10000 0.00950 K 0
CaAP 0.21647 0.00000 0.64420 0.01000 0.00950 Ca 0
TiMH 0.35220 0.00000 0.14360 0.98500 0.00400 Ti 0
AlMH 0.35220 0.00000 0.14360 0.01500 0.00400 Al 0
TiMO1 0.00000 0.00000 0.00000 0.85000 0.02280 Ti 0
FeMO1 0.00000 0.00000 0.00000 0.11000 0.02280 Fe 0
NbMO1 0.00000 0.00000 0.00000 0.04000 0.02280 Nb 0
NaMO2 0.50000 0.00000 0.50000 1.00000 0.02000 Na 0
NaMO3 0.50000 0.26100 0.00000 0.78000 0.00850 Na 0
MnMO3 0.50000 0.26100 0.00000 0.20000 0.00850 Mn 0
MgMO3 0.50000 0.26100 0.00000 0.02000 0.00850 Mg 0
Si 0.14125 0.21620 0.14280 1.00000 0.00430 Si 0
O-H1 0.05680 0.00000 0.70000 0.44500 0.02000 O 1
F1 0.05680 0.00000 0.70000 0.32500 0.02000 F 0
O1 0.05680 0.00000 0.70000 0.23000 0.02000 O 0
O2 0.32740 0.18640 0.39330 1.00000 0.00730 O 0
O3 0.32800 0.18680 0.88810 1.00000 0.00710 O 0
O4 0.17270 0.00000 0.14500 1.00000 0.00800 O 0
O5 0.05870 0.20490 0.14550 1.00000 0.00870 O 0
O6 0.43820 0.00000 0.14350 1.00000 0.01500 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
;
2023-05-10T18:57:00+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019470
