#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010662.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_9010662
loop_
_publ_author_name
'Sokolova, E.'
'Camara, F.'
_publ_section_title
;
 From structure topology to chemical composition. III. Titanium
 silicates: The crystal chemistry of barytolamprophyllite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              403
_journal_page_last               412
_journal_paper_doi               10.3749/canmin.46.2.403
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Mt. Yuksporr, Khibina alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
;Al0.03 Ba0.88 Ca0.13 Fe0.35 K0.61 Mg0.05 Mn0.28 Na2.09 Nb0.01 O18 Si4 Sr0.33
 Ti2.91
;
_chemical_name_mineral           Barytolamprophyllite
_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                 96.676
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8971
_cell_length_b                   7.1165
_cell_length_c                   5.4108
_cell_volume                     760.962
_database_code_amcsd             0006183
_exptl_crystal_density_diffrn    3.511
_cod_original_formula_sum
'Ba.88 K.61 Sr.33 Ca.13 Ti2.91 Al.03 Fe.35 Nb.01 Na2.09 Mn.28 Mg.05 Si4 O18'
_cod_database_code               9010662
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
BaAP 0.28240 0.00000 0.26285 0.44000 0.01030 Ba 0
KAP 0.28240 0.00000 0.26285 0.30500 0.01030 K 0
SrAP 0.28240 0.00000 0.26285 0.16500 0.01030 Sr 0
CaAP 0.28240 0.00000 0.26285 0.02500 0.01030 Ca 0
TiMH 0.14603 0.00000 0.70520 0.98500 0.00730 Ti 0
AlMH 0.14603 0.00000 0.70520 0.01500 0.00730 Al 0
TiM1 0.00000 0.50000 0.00000 0.94000 0.02530 Ti 0
Fe3+M1 0.00000 0.50000 0.00000 0.05000 0.02530 Fe 0
NbM1 0.00000 0.50000 0.00000 0.01000 0.02530 Nb 0
NaM2 0.00000 0.00000 0.00000 1.00000 0.01910 Na 0
NaM3 0.00000 0.26016 0.50000 0.54500 0.01660 Na 0
Fe2+M3 0.00000 0.26016 0.50000 0.15000 0.01660 Fe 0
Mn2+M3 0.00000 0.26016 0.50000 0.14000 0.01660 Mn 0
CaM3 0.00000 0.26016 0.50000 0.04000 0.01660 Ca 0
MgM3 0.00000 0.26016 0.50000 0.02500 0.01660 Mg 0
Si 0.13981 0.28427 0.20240 1.00000 0.00790 Si 0
O1 0.44479 0.00000 0.27380 1.00000 0.02510 O 0
O2 0.17024 0.18830 0.46390 1.00000 0.01250 O 0
O3 0.17064 0.18740 0.96860 1.00000 0.01190 O 0
O4 0.17175 0.50000 0.21700 1.00000 0.01030 O 0
O5 0.05813 0.29500 0.17050 1.00000 0.01280 O 0
O6 0.06071 0.00000 0.66720 1.00000 0.02020 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
;
2023-05-23T09:20:58+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 0006183
