#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001042.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_9001042
loop_
_publ_author_name
'Sundberg, M. R.'
'Lehtinen, M.'
'Kivekas, R.'
_publ_section_title
;
 Refinement of the crystal structure of ramsayite (lorenzenite)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              173
_journal_page_last               177
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Na2 O9 Si2 Ti2'
_chemical_name_mineral           Lorenzenite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.7128
_cell_length_b                   5.2327
_cell_length_c                   14.487
_cell_formula_units_Z            4
_cell_volume                     660.484
_database_code_amcsd             0001064
_exptl_crystal_density_diffrn    3.438
_cod_original_formula_sum        'Na2 Ti2 Si2 O9'
_cod_database_code               9001042
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.01310 0.01230 0.01420 0.00380 0.00110 -0.00010
Ti 0.00320 0.00330 0.00650 0.00013 0.00023 0.00061
Si 0.00490 0.00410 0.00760 -0.00020 -0.00040 0.00010
O1 0.00840 0.00690 0.01030 0.00000 -0.00240 0.00000
O2 0.00790 0.00760 0.00970 -0.00170 -0.00230 0.00130
O3 0.00670 0.00690 0.00780 -0.00070 -0.00050 0.00090
O4 0.00580 0.00940 0.01300 -0.00060 0.00230 -0.00010
O5 0.00770 0.00540 0.00990 -0.00230 0.00100 0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na 0.06430 0.64500 0.15370
Ti 0.15130 0.13220 0.33090
Si 0.34210 0.29610 0.52670
O1 0.00000 0.00600 0.25000
O2 0.18170 0.44070 0.27580
O3 0.33360 0.29670 0.41520
O4 0.00890 0.24280 0.42800
O5 0.23570 0.05980 0.56700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001064
