#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/11/9011187.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_9011187
loop_
_publ_author_name
'Ishiguro, T.'
'Tanaka, K.'
'Marumo, F.'
'Ismail, M. G. M. U.'
'Hirano, S.'
'Somiya, S.'
_publ_section_title
;
 Freudenbergite
 Note: anisoU's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              255
_journal_page_last               256
_journal_paper_doi               10.1107/S0567740878002708
_journal_volume                  34
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe Na O8 Ti3'
_chemical_name_mineral           Freudenbergite
_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                 107.16
_cell_angle_gamma                90
_cell_length_a                   12.267
_cell_length_b                   3.823
_cell_length_c                   6.483
_cell_formula_units_Z            2
_cell_volume                     290.497
_database_code_amcsd             0009624
_exptl_crystal_density_diffrn    4.007
_cod_original_formula_sum        'Na (Ti3 Fe) O8'
_cod_database_code               9011187
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_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 0.02040 0.00990 0.06040 0.00000 0.01520 0.00000
TiM1 0.00810 0.00400 0.00680 0.00000 0.00070 0.00000
FeM1 0.00810 0.00400 0.00680 0.00000 0.00070 0.00000
TiM2 0.00740 0.00530 0.01000 0.00000 0.00150 0.00000
FeM2 0.00740 0.00530 0.01000 0.00000 0.00150 0.00000
O1 0.01260 0.00860 0.00890 0.00000 0.00080 0.00000
O2 0.00960 0.00450 0.01170 0.00000 0.00300 0.00000
O3 0.01140 0.00470 0.01180 0.00000 0.00170 0.00000
O4 0.01040 0.01020 0.00820 0.00000 0.00180 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na 0.00000 0.00000 0.00000 1.00000
TiM1 0.29759 0.00000 0.71060 0.73000
FeM1 0.29759 0.00000 0.71060 0.27000
TiM2 0.39774 0.00000 0.30230 0.77000
FeM2 0.39774 0.00000 0.30230 0.23000
O1 0.37250 0.00000 0.99580 1.00000
O2 0.23660 0.00000 0.34650 1.00000
O3 0.13490 0.00000 0.70940 1.00000
O4 0.44120 0.00000 0.63330 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009624
