#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011736.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_9011736
loop_
_publ_author_name
'Schneider, W.'
_publ_section_title
;
 Caracolit, das Na3Pb2(SO4)3Cl mit apatitstruktur
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              284
_journal_page_last               289
_journal_volume                  1967
_journal_year                    1967
_chemical_formula_sum            'Cl Na3 O12 Pb2 S3'
_chemical_name_mineral           Caracolite
_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                   9.81
_cell_length_b                   9.81
_cell_length_c                   7.14
_cell_formula_units_Z            2
_cell_volume                     595.068
_database_code_amcsd             0014733
_exptl_crystal_density_diffrn    4.504
_cod_original_formula_sum        'Na3 Pb2 S3 O12 Cl'
_cod_database_code               9011736
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na1 0.33333 0.66667 -0.00900 1.00000 0.03673
Na2 0.00970 0.25530 0.25000 0.33333 0.02533
Pb2 0.00970 0.25530 0.25000 0.66667 0.02533
S 0.41200 0.38100 0.25000 1.00000 0.01140
O1 0.35600 0.27100 0.42900 1.00000 0.04433
O2 0.57900 0.46000 0.25000 1.00000 0.01900
O3 0.37500 0.49500 0.25000 1.00000 0.04433
Cl 0.00000 0.00000 0.00000 1.00000 0.06079
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014733
