#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012625.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_9012625
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Dorfman, M. D.'
_publ_section_title
;
 Crystal structure of Ba-lamprophyllite in the isomorphous lamprophyllite-
 baritolamprophyllite series
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              951
_journal_page_last               954
_journal_volume                  40
_journal_year                    1995
_chemical_compound_source        'Khibiny Massif'
_chemical_formula_sum
'Ba0.9 Fe0.6 H2 Mg0.3 Mn0.2 Na2.8 O18 Si4 Sr1.1 Ti2.1'
_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                 96.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.744
_cell_length_b                   7.099
_cell_length_c                   5.409
_cell_volume                     752.854
_database_code_amcsd             0012348
_exptl_crystal_density_diffrn    3.701
_cod_original_formula_sum
'(Sr1.1 Ba.9) Na2.8 Mn.2 (Ti2.1 Fe.6) Mg.3 Si4 (O18 H2)'
_cod_database_code               9012625
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
SrM1 0.28350 0.00000 0.26330 0.55000 0.01507 Sr 0
BaM1 0.28350 0.00000 0.26330 0.45000 0.01507 Ba 0
Na 0.00000 0.00000 0.00000 1.00000 0.01900 Na 0
NaM2 0.00000 0.26130 0.50000 0.90000 0.01203 Na 0
MnM2 0.00000 0.26130 0.50000 0.10000 0.01203 Mn 0
Ti1 0.14690 0.00000 0.70570 0.70000 0.01039 Ti 0
Fe1 0.14690 0.00000 0.70570 0.30000 0.01039 Fe 0
Ti2 0.00000 0.50000 0.00000 0.70000 0.01950 Ti 0
Mg2 0.00000 0.50000 0.00000 0.30000 0.01950 Mg 0
Si 0.14030 0.28420 0.20200 1.00000 0.00887 Si 0
O-H1 0.44290 0.00000 0.26730 1.00000 0.01773 O 1
O2 0.17150 0.18910 0.46350 1.00000 0.01317 O 0
O3 0.17220 0.18810 0.97030 1.00000 0.01381 O 0
O4 0.17300 0.50000 0.21730 1.00000 0.01178 O 0
O5 0.05810 0.29570 0.16960 1.00000 0.01267 O 0
O6 0.06220 0.00000 0.67020 1.00000 0.01773 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
;
2023-05-10T18:54:08+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 0012348
