#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001609.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_9001609
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of kombatite, Pb14(VO4)2O9Cl4, a complex heteropolyhedral
 sheet mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              550
_journal_page_last               554
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'Cl4 O17 Pb14 V2'
_chemical_name_mineral           Kombatite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.11
_cell_angle_gamma                90
_cell_length_a                   12.682
_cell_length_b                   22.566
_cell_length_c                   11.279
_cell_volume                     2847.105
_exptl_crystal_density_diffrn    7.970
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1660'
_[local]_cod_chemical_formula_sum_orig 'Pb14 V2 Cl4 O17'
_cod_database_code               9001609
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.11360 0.08410 0.18070 ?
Pb2 0.37060 0.08760 0.07610 ?
Pb3 0.12710 0.42190 0.45470 ?
Pb4 0.37800 0.41740 0.30740 ?
Pb5 0.35410 0.19480 0.30010 ?
Pb6 0.12130 0.19880 0.42110 ?
Pb7 0.39980 0.30340 0.06170 ?
V 0.13600 0.32140 0.17650 0.00900
Cl1 0.37200 0.49570 0.06000 0.02040
Cl2 0.37390 0.01340 0.29820 0.01590
O1 0.23800 0.14600 0.11400 0.01490
O2 0.25300 0.13500 0.38100 0.01970
O3 0.47600 0.35800 0.48700 0.00320
O4 0.01000 0.35100 0.04500 0.02060
O5 0.25100 0.34000 0.14300 0.01250
O6 0.00000 0.14500 0.25000 0.01190
O7 0.50000 0.14500 0.25000 0.01450
O8 0.50000 0.36800 0.25000 0.01880
O9 0.17200 0.35200 0.32800 0.02660
O10 0.10400 0.24900 0.17200 0.06510
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 0.01040 0.01280 0.01140 0.00110 0.00580 -0.00210
Pb2 0.01140 0.01550 0.01350 -0.00230 0.00570 -0.00250
Pb3 0.01460 0.01220 0.01220 0.00190 0.00770 0.00110
Pb4 0.01320 0.01330 0.01060 0.00400 0.00690 -0.00160
Pb5 0.01420 0.01010 0.01540 -0.00070 0.00820 -0.00090
Pb6 0.01350 0.01360 0.01360 -0.00390 0.00700 -0.00400
Pb7 0.00950 0.01190 0.01420 0.00080 0.00630 0.00030