#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003381.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_9003381
loop_
_publ_author_name
'Armbruster, T.'
'Dobelin, N.'
'Peretti, A.'
'Gunther, D.'
'Reusser, E.'
'Grobety, B.'
_publ_section_title
;
 The crystal structure of painite CaZrB[Al9O18] revisited
;
_journal_name_full               'American Mineralogist'
_journal_page_first              610
_journal_page_last               613
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        Mogok
_chemical_formula_sum
'Al8.82 B Ca0.77 Cr0.03 Hf0.01 Na0.19 O18 Ti0.18 V0.01 Zr0.94'
_chemical_name_mineral           Painite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.724
_cell_length_b                   8.724
_cell_length_c                   8.464
_cell_formula_units_Z            2
_cell_volume                     557.876
_database_code_amcsd             0003470
_exptl_crystal_density_diffrn    3.990
_cod_original_formula_sum
'Ca.77 Na.19 Zr.94 Hf.01 V.01 Cr.03 B (Al8.82 Ti.18) O18'
_cod_database_code               9003381
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+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
Ca 0.00000 0.00000 0.00000 0.77000 0.01454
Na 0.00000 0.00000 0.00000 0.19000 0.01454
Zr 0.66667 0.33333 0.25000 0.94000 0.00351
Hf 0.66667 0.33333 0.25000 0.01000 0.00351
V 0.66667 0.33333 0.25000 0.01000 0.00351
Cr 0.66667 0.33333 0.25000 0.03000 0.00351
B 0.33333 -0.33333 0.25000 1.00000 0.00519
Al1 0.34290 0.36082 0.07794 0.98000 0.00398
Ti1 0.34290 0.36082 0.07794 0.02000 0.00398
Al2 0.33656 0.00426 0.25000 0.98000 0.00436
Ti2 0.33656 0.00426 0.25000 0.02000 0.00436
O1 0.88145 0.40477 0.09293 1.00000 0.00483
O2 0.19303 -0.10735 0.08217 1.00000 0.00513
O3 -0.11034 -0.32921 0.25000 1.00000 0.00600
O4 0.44764 -0.15362 0.25000 1.00000 0.00572
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003470
