#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000938.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_9000938
loop_
_publ_author_name
'Rouse, R. C.'
'Dunn, P. J.'
'Peacor, D. R.'
_publ_section_title
;
 Hedyphane from Franklin, New Jersey and Langban, Sweden: Cation ordering in an
 arsenate apatite
 sample H90417 from Langban, Sweden
;
_journal_name_full               'American Mineralogist'
_journal_page_first              920
_journal_page_last               927
_journal_volume                  69
_journal_year                    1984
_chemical_formula_sum            'As3 Ca2 Cl O12 Pb3'
_chemical_name_mineral           Hedyphane
_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                   10.140
_cell_length_b                   10.140
_cell_length_c                   7.185
_cell_volume                     639.784
_exptl_crystal_density_diffrn    5.990
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_956'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Pb3 As3 O12 Cl'
_cod_database_code               9000938
loop_
_symmetry_equiv_pos_as_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
Ca 0.33333 0.66667 0.00900
Pb 0.25810 0.01420 0.25000
As 0.40210 0.38950 0.25000
O1 0.36400 0.52300 0.25000
O2 0.61600 0.47400 0.25000
O3 0.36500 0.27600 0.06500
Cl 0.00000 0.00000 0.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00273 0.00273 0.00497 0.00117 0.00000 0.00000
Pb 0.00703 0.01055 0.01805 0.00391 0.00000 0.00000
As 0.00313 0.00313 0.01046 0.00039 0.00000 0.00000
O1 -0.00391 0.00430 0.01883 0.00039 0.00000 0.00000
O2 0.01445 0.02149 0.00392 0.01250 0.00000 0.00000
O3 0.04649 0.01992 0.04263 0.02852 -0.04251 -0.02525
Cl 0.02266 0.02266 0.00785 0.01133 0.00000 0.00000