#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017888.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_9017888
loop_
_publ_author_name
'Makovicky, E.'
'Topa, D.'
_publ_section_title
;
 Twinnite, Pb0.8Tl0.1Sb1.3As0.8S4, the OD character and the question of its polytypism
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              468
_journal_page_last               475
_journal_volume                  227
_journal_year                    2012
_chemical_compound_source        'Jas Roux, France'
_chemical_formula_sum            'As0.745 Pb0.98 S4 Sb1.275'
_chemical_name_mineral           Twinnite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.061
_cell_angle_gamma                90
_cell_length_a                   7.997
_cell_length_b                   19.517
_cell_length_c                   8.634
_cell_formula_units_Z            8
_cell_volume                     1347.342
_database_code_amcsd             0019818
_exptl_crystal_density_diffrn    5.348
_cod_data_source_file            inputs/fixed/split/13312.cif
_cod_data_source_block           13312
_cod_original_formula_sum        'Pb.98 Sb1.275 As.745 S4'
_cod_database_code               9017888
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+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
PbMe1 0.08755 0.80109 0.89603 0.98000 0.04640
SbMe1 0.08755 0.80109 0.89603 0.02000 0.04640
PbMe2 0.57952 0.70454 0.88681 0.98000 0.05550
SbMe2 0.57952 0.70454 0.88681 0.02000 0.05550
SbMe3 0.80549 0.97285 0.40298 1.00000 0.02430
SbMe4 0.51555 0.88957 0.11032 1.00000 0.02490
AsMe5 0.15780 0.99710 0.14200 0.87000 0.02640
SbMe5 0.15780 0.99710 0.14200 0.13000 0.02640
AsMe6 0.47930 0.87182 0.64280 0.62000 0.02610
SbMe6 0.47930 0.87182 0.64280 0.38000 0.02610
S1 0.49880 0.57730 0.10000 1.00000 0.02070
S2 0.66750 0.84940 0.84830 1.00000 0.02090
S3 0.65610 1.03680 0.67280 1.00000 0.03500
S4 0.45840 0.58950 0.67610 1.00000 0.02170
S5 0.29880 0.94390 0.93630 1.00000 0.02340
S6 0.35580 0.78320 0.13390 1.00000 0.02740
S7 0.14970 0.65970 0.93580 1.00000 0.03010
S8 0.33240 0.76650 0.65310 1.00000 0.02830
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019818
