#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000383.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_9000383
loop_
_publ_author_name
'Blount, A. M.'
_publ_section_title
;
 The crystal structure of crandallite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              41
_journal_page_last               47
_journal_volume                  59
_journal_year                    1974
_chemical_compound_source        'Clay Canyon, Fairfield, Utah, USA'
_chemical_formula_sum            'Al3 Ca1.002 O14 P2'
_chemical_name_mineral           Crandallite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.005
_cell_length_b                   7.005
_cell_length_c                   16.192
_cell_formula_units_Z            3
_cell_volume                     688.093
_database_code_amcsd             0000392
_exptl_crystal_density_diffrn    2.947
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca1.002 P2 Al3 O14'
_cod_database_code               9000383
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca 0.04400 0.00000 0.00000 0.16700
P 0.00000 0.00000 0.31370 1.00000
Al 0.50000 0.00000 0.50000 1.00000
O1 0.00000 0.00000 0.40760 1.00000
O2 0.21420 -0.21420 0.94710 1.00000
O3 0.12370 -0.12370 0.13530 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000392
