#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014275.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_9014275
loop_
_publ_author_name
'Biagioni, C.'
'Bonaccorsi, E.'
'Perchiazzi, N.'
'Merlino, S.'
_publ_section_title
;
 Single crystal refinement of the structure of baghdadite from
 Fuka (Okayama Prefecture, Japan)
;
_journal_name_full               'Periodico di Mineralogia'
_journal_page_first              1
_journal_page_last               9
_journal_volume                  79
_journal_year                    2010
_chemical_compound_source        'Fuka, Okayama Prefecture, Japan'
_chemical_formula_sum            'Ca3 O9 Si2 Ti0.14 Zr0.86'
_chemical_name_mineral           Baghdadite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.96
_cell_angle_gamma                90
_cell_length_a                   10.432
_cell_length_b                   10.163
_cell_length_c                   7.356
_cell_formula_units_Z            4
_cell_volume                     779.777
_database_code_amcsd             0017879
_exptl_crystal_density_diffrn    3.455
_cod_original_formula_sum        'Ca3 (Zr.86 Ti.14) Si2 O9'
_cod_database_code               9014275
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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
Ca1 0.59869 0.19131 0.62743 1.00000 0.00980
Ca2 0.58822 0.17104 0.11794 1.00000 0.00950
Ca3 0.61464 0.57760 0.63440 1.00000 0.01040
Zr 0.11369 0.93630 0.12244 0.86000 0.00690
Ti 0.11369 0.93630 0.12244 0.14000 0.00690
Si1 0.81585 0.37539 0.83442 1.00000 0.00730
Si2 0.80773 0.36541 0.40244 1.00000 0.00700
O1 0.77470 0.39290 0.61770 1.00000 0.01560
O2 0.75450 0.00320 0.08330 1.00000 0.01080
O3 0.03240 0.61690 0.14020 1.00000 0.01560
O4 0.74270 0.73420 0.10560 1.00000 0.01350
O5 0.22370 0.26500 0.35650 1.00000 0.01120
O6 0.75960 0.49980 0.30880 1.00000 0.01470
O7 0.95730 0.33440 0.37790 1.00000 0.01300
O8 0.51040 0.38990 0.09430 1.00000 0.01070
O9 -0.01520 0.10950 0.66030 1.00000 0.01250
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017879
