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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005604.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_9005604
loop_
_publ_author_name
'Seryotkin, Y. V.'
'Joswig, W.'
'Bakakin, V. V.'
'Belitsky, I. A.'
'Fursenko, B. A.'
_publ_section_title
;
 High-temperature crystal structure of wairakite
 Sample: Wai-600, T = 600 deg C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              475
_journal_page_last               484
_journal_paper_doi               10.1127/0935-1221/2003/0015-0475
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Al Ca0.479 O6 Si2'
_chemical_name_mineral           Wairakite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.645
_cell_length_b                   13.645
_cell_length_c                   13.515
_cell_formula_units_Z            16
_cell_volume                     2516.304
_database_code_amcsd             0006994
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.094
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca.479 Si2 Al O6'
_cod_database_code               9005604
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
CaM22 0.02800 0.22200 0.12500 0.32400 0.07160
CaM23 0.00870 0.25870 0.12500 0.15500 0.14800
SiT1 0.12007 0.16420 0.41447 1.00000 0.02520
AlT2 0.16113 0.41113 0.12500 1.00000 0.02470
O1 0.10440 0.34370 0.22080 1.00000 0.04720
O2 0.21810 0.11250 0.38340 1.00000 0.05450
O3 0.37590 0.21790 0.09460 1.00000 0.05800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006994
