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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012631.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_9012631
loop_
_publ_author_name
'Barinova, A. V.'
'Bonin, M.'
'Pushcharovsky, D. Y.'
'Rastsvetaeva, R. K.'
'Schenk, K.'
'Dimitrova, O. V.'
_publ_section_title
;
 Crystal structure of synthetic hydroxylpyromorphite Pb5(PO4)3(OH)
 Locality: synthetic
 Note: y(O3) corrected
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              189
_journal_page_last               192
_journal_volume                  43
_journal_year                    1998
_chemical_formula_sum            'H O13 P3 Pb5'
_chemical_name_mineral           Pyromorphite
_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                   9.774
_cell_length_b                   9.774
_cell_length_c                   7.291
_cell_volume                     603.201
_exptl_crystal_density_diffrn    7.366
_[local]_cod_chemical_formula_sum_orig 'Pb5 P3 O13 H'
_cod_original_cell_volume        603.202
_cod_database_code               9012631
_amcsd_database_code             AMCSD#0013463
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_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
Pb1 0.01379 0.01379 0.00781 0.00690 0.00000 0.00000
Pb2 0.01053 0.01234 0.03016 0.01379 0.00000 0.00000
P 0.00544 0.00254 0.00566 0.00327 0.00000 0.00000
O1 0.01016 0.00617 0.00135 0.00653 0.00000 0.00000
O2 0.00617 0.01524 0.01966 0.00907 0.00000 0.00000
O3 0.01633 0.01125 0.01589 0.01379 -0.02126 -0.00500
OH 0.02105 0.02105 0.12011 0.01053 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.33333 0.66667 0.49730 0.01203
Pb2 0.23640 0.23190 0.25000 0.01735
P 0.40450 0.02310 0.25000 0.00507
O1 0.32560 0.84150 0.25000 0.00633
O2 0.58600 0.10050 0.25000 0.01393
O3 0.35410 0.08130 0.08132 0.01520
O-H 0.00000 0.00000 0.00000 0.05446