#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009599.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_9009599
loop_
_publ_author_name
'Effenberger, H.'
'Pertlik, F.'
_publ_section_title
;
 Die kristallstruktur des finnemanits, Pb5Cl(AsO3)3, mit einem
 vergleich zum strukturtyp des chlorapatits, Ca5Cl(PO4)3
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              95
_journal_page_last               107
_journal_volume                  26
_journal_year                    1979
_chemical_compound_source        'Langban, Varmland, Sweden'
_chemical_formula_sum            'As3 Cl O9 Pb5'
_chemical_name_mineral           Finnemanite
_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                   10.322
_cell_length_b                   10.322
_cell_length_c                   7.054
_cell_volume                     650.869
_database_code_amcsd             0015673
_exptl_crystal_density_diffrn    7.349
_cod_original_formula_sum        'Pb5 Cl As3 O9'
_cod_database_code               9009599
loop_
_space_group_symop_operation_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 0.02875 0.02875 0.01001 0.01444 0.00000 0.00000
Pb2 0.00937 0.01304 0.01950 0.00519 0.00000 0.00000
Cl 0.01849 0.01849 0.00697 0.00925 0.00000 0.00000
As 0.00988 0.01279 0.01659 0.00519 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 0.98990 ?
Pb2 0.26460 0.03630 0.25000 ?
Cl 0.00000 0.00000 0.00000 ?
As 0.41390 0.40080 0.25000 ?
O1 0.61700 0.46600 0.25000 0.01773
O2 0.36700 0.27700 0.06100 0.02153