#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011374.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_9011374
loop_
_publ_author_name
'Tsukimura, K.'
'Kanazawa, Y.'
'Aoki, M.'
'Bunno, M.'
_publ_section_title
;
 Structure of wadalite Ca6Al5Si2O16Cl3
 Note: the values for the anisoU's are from ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              205
_journal_page_last               207
_journal_paper_doi               10.1107/S0108270192005481
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum
'Al4.44 Ca5.76 Cl2.76 Fe0.48 Mg0.24 O16 Si2.08'
_chemical_name_mineral           Wadalite
_space_group_IT_number           220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.001
_cell_length_b                   12.001
_cell_length_c                   12.001
_cell_formula_units_Z            4
_cell_volume                     1728.432
_database_code_amcsd             0010280
_exptl_crystal_density_diffrn    3.057
_cod_original_formula_sum
'(Ca5.76 Mg.24) Al4.44 Si2.08 Fe.48 O16 Cl2.76'
_cod_database_code               9011374
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-z,x,-y
-z,1/2+x,1/2-y
1/2-y,z,-x
-y,1/2+z,1/2-x
1/2-x,y,-z
-x,1/2+y,1/2-z
1/4+x,3/4-z,1/4-y
3/4+x,1/4-z,3/4-y
1/4+z,3/4-y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
-z,1/2-x,y
1/2-z,-x,1/2+y
-y,1/2-z,x
1/2-y,-z,1/2+x
-x,1/2-y,z
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-x,1/4-z,1/4+y
1/4-x,3/4-z,3/4+y
3/4-z,1/4-y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-y,1/4-x,1/4+z
1/4-y,3/4-x,3/4+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Ca 0.10430 0.00000 0.25000 0.96000 0.00860
Mg 0.10430 0.00000 0.25000 0.04000 0.00860
AlT1 -0.01690 -0.01690 -0.01690 0.60000 0.00650
SiT1 -0.01690 -0.01690 -0.01690 0.28000 0.00650
FeT1 -0.01690 -0.01690 -0.01690 0.12000 0.00650
AlT2 0.37500 0.00000 0.25000 0.68000 0.00660
SiT2 0.37500 0.00000 0.25000 0.32000 0.00660
O1 0.06280 0.06280 0.06280 1.00000 0.01780
O2 0.03080 0.05000 0.64880 1.00000 0.01200
Cl 0.12500 0.50000 0.25000 0.92000 0.01890
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010280
