#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011807.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_9011807
loop_
_publ_author_name
'Steele, I. M.'
'Pluth, J. J.'
'Livingstone, A.'
_publ_section_title
;Crystal structure of mattheddleite: a Pb, S, Si phase with the apatite
 structure Locality: Leadhills, Scotland
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              915
_journal_page_last               921
_journal_volume                  64
_journal_year                    2000
_chemical_formula_sum            'Cl0.57 H0.43 O12.43 Pb5 S1.5 Si1.5'
_chemical_name_mineral           Mattheddleite
_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                   10.0056
_cell_length_b                   10.0056
_cell_length_c                   7.4960
_cell_volume                     649.900
_exptl_crystal_density_diffrn    6.877
_[local]_cod_chemical_formula_sum_orig 'Pb5 (Si1.5 S1.5) O12.43 (Cl.57 H.43)'
_cod_database_code               9011807
_amcsd_database_code             AMCSD#0012144
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 0.03640 0.03640 0.02640 0.01820 0.00000 0.00000
Pb2 0.02960 0.04150 0.05000 0.01820 0.01760 0.00580
Si 0.01300 0.01000 0.02000 0.00800 0.00000 0.00000
S 0.01300 0.01000 0.02000 0.00800 0.00000 0.00000
O1 0.03400 0.03300 0.02500 0.02300 0.00000 0.00000
O2 0.01000 0.04000 0.05900 0.00700 0.00000 0.00000
O3 0.05500 0.03200 0.03500 0.02900 -0.00700 -0.00300
Cl 0.03200 0.03200 0.04200 0.01600 0.00000 0.00000
OH 0.03200 0.03200 0.04200 0.01600 0.00000 0.00000
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
Pb1 0.33333 0.66667 0.00570 0.62500 0.03310
Pb2 0.25070 -0.00040 0.21360 0.62500 0.04020
Si 0.40580 0.38140 0.25000 0.50000 0.01400
S 0.40580 0.38140 0.25000 0.50000 0.01400
O1 0.33200 0.48700 0.25000 1.00000 0.02800
O2 0.58900 0.48000 0.25000 1.00000 0.03900
O3 0.35700 0.27500 0.08200 1.00000 0.03800
Cl 0.00000 0.00000 0.00000 0.57000 0.03500
O-H 0.00000 0.00000 0.00000 0.43000 0.03500