#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008196.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_9008196
loop_
_publ_author_name
'Engel, P.'
'Nowacki, W.'
_publ_section_title
;
 Die kristallstruktur von rathit-II [As25 S56|PbVII6.5 PBIX12]
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              356
_journal_page_last               375
_journal_paper_doi               10.1524/zkri.1970.131.1-6.356
_journal_volume                  131
_journal_year                    1970
_chemical_compound_source        'Lengenbach, Binnatal, Switzerland'
_chemical_formula_sum            'As25.25 Pb18.5 S56'
_chemical_name_mineral           Rathite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.133
_cell_angle_gamma                90
_cell_length_a                   8.371
_cell_length_b                   70.49
_cell_length_c                   7.914
_cell_formula_units_Z            2
_cell_volume                     4669.816
_database_code_amcsd             0010712
_exptl_crystal_density_diffrn    5.349
_cod_original_cell_volume        4669.815
_cod_original_formula_sum        'Pb18.5 As25.25 S56'
_cod_database_code               9008196
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+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
Pb1 0.13554 0.99870 0.21267 1.00000 ?
Pb2 0.63182 0.99939 0.20697 1.00000 ?
Pb3 0.11552 0.96622 0.71726 1.00000 ?
Pb4 0.62092 0.96560 0.70593 1.00000 ?
Pb5 0.14054 0.04605 0.86370 1.00000 ?
Pb6 0.90667 0.06132 0.34847 0.75000 ?
Pb7 0.39434 0.10004 0.00506 1.00000 ?
Pb8 0.36401 0.14791 0.68004 1.00000 ?
Pb9 0.87004 0.14731 0.65736 1.00000 ?
Pb10 0.37090 0.18083 0.16632 1.00000 ?
Pb11 0.86535 0.18065 0.16593 1.00000 ?
Pb12 0.34883 0.22623 0.51024 1.00000 ?
Pb13 0.10298 0.28494 0.35043 1.00000 ?
Pb14 0.61251 0.28325 0.32799 1.00000 ?
Pb15 0.11268 0.31385 0.83312 1.00000 ?
Pb16 0.61231 0.31639 0.84751 1.00000 ?
Pb17 0.14801 0.36505 0.50129 1.00000 ?
Pb18 0.65297 0.40321 0.15803 0.75000 ?
Pb19 0.89127 0.41937 0.63697 1.00000 ?
As1 0.43689 0.01897 0.64064 1.00000 ?
As2 0.88474 0.01523 0.62114 1.00000 ?
As3 0.37518 0.05150 0.30960 1.00000 ?
As4 0.94311 0.05391 0.30961 0.25000 0.03812
As5 0.67066 0.05002 0.93942 1.00000 ?
As6a 0.89249 0.09168 0.97540 0.50000 0.04104
As6b 0.92119 0.09603 0.94204 0.50000 0.02951
As7 0.20349 0.09101 0.57092 1.00000 ?
As8 0.61732 0.09647 0.57672 1.00000 ?
As9 0.12863 0.13208 0.25499 1.00000 ?
As10 0.68850 0.12836 0.22977 1.00000 ?
Asl1 0.06493 0.19920 0.73235 1.00000 ?
As12 0.61748 0.19563 0.74424 1.00000 ?
As13 0.13223 0.23082 0.07062 1.00000 ?
As14 0.56491 0.23550 0.08231 1.00000 ?
As15 0.86587 0.23633 0.44308 1.00000 ?
As16 0.36026 0.27047 0.77240 1.00000 ?
As17 0.83431 0.26679 0.77879 1.00000 ?
As18 0.43324 0.33839 0.27868 1.00000 ?
As19 0.87208 0.33443 0.25038 1.00000 ?
As20 0.36487 0.37000 0.92834 1.00000 ?
As21 0.95422 0.37709 0.93289 1.00000 ?
As22 0.66858 0.37151 0.55690 1.00000 ?
As23a 0.43902 0.41456 0.56570 0.50000 0.02432
As23b 0.41118 0.41702 0.54034 0.50000 0.02723
As24 0.12134 0.41578 0.18893 1.00000 ?
As25 0.18338 0.44799 0.86002 1.00000 ?
As26 0.62938 0.45197 0.87804 1.00000 ?
S1 0.07675 0.00648 0.79486 1.00000 0.02761
S2 0.66366 0.00838 0.78727 1.00000 0.02330
S3 0.16655 0.03701 0.43804 1.00000 0.02698
S4 0.58237 0.03707 0.45965 1.00000 0.02647
S5 0.39122 0.03239 0.08183 1.00000 0.03876
S6 0.86436 0.03455 0.10488 1.00000 0.03128
S7 0.36749 0.07327 0.72631 1.00000 0.02938
S8 0.87997 0.07019 0.75052 1.00000 0.04559
S9 0.10287 0.07825 0.11643 1.00000 0.03432
S10 0.66190 0.07539 0.12426 1.00000 0.03179
S11 0.40016 0.10843 0.43098 1.00000 0.02875
S12 0.82672 0.11041 0.41685 1.00000 0.01798
S13 0.13139 0.11324 0.76027 1.00000 0.03078
S14 0.62508 0.11741 0.78892 1.00000 0.02305
S15 0.32041 0.14006 0.07845 1.00000 0.02267
S16 0.90965 0.13927 0.07948 1.00000 0.02786
S17 0.12045 0.15812 0.41293 1.00000 0.02001
S18 0.63861 0.15406 0.38327 1.00000 0.02584
S19 0.10954 0.17309 0.88858 1.00000 0.01798
S20 0.62308 0.17009 0.91248 1.00000 0.02419
S21 0.42571 0.18604 0.57218 1.00000 0.01887
S22 0.84028 0.18853 0.58021 1.00000 0.01773
S23 0.12859 0.20913 0.28572 1.00000 0.02406
S24 0.60966 0.21121 0.26146 1.00000 0.02343
S25 0.33726 0.21825 0.91846 1.00000 0.02850
S26 0.91923 0.21653 0.91651 1.00000 0.02229
S27 0.07042 0.25133 0.57638 1.00000 0.02647
S28 0.66856 0.25038 0.60062 1.00000 0.02216
S29 0.39767 0.25289 0.24217 1.00000 0.01938
S30 0.84502 0.25515 0.21437 1.00000 0.02761
S31 0.16492 0.27840 0.94410 1.00000 0.02571
S32 0.58727 0.27827 0.92995 1.00000 0.01811
S33 0.36172 0.29613 0.60116 1.00000 0.02546
S34 0.86025 0.29366 0.62600 1.00000 0.02166
S35 0.38344 0.31245 0.11850 1.00000 0.02090
S36 0.86429 0.30715 0.09782 1.00000 0.02204
S37 0.06603 0.32658 0.42640 1.00000 0.02698
S38 0.65401 0.32814 0.42704 1.00000 0.02558
S39 0.37236 0.34896 0.71998 1.00000 0.02533
S40 0.87032 0.35463 0.74185 1.00000 0.03103
S41 0.14312 0.35889 0.07451 1.00000 0.02596
S42 0.56943 0.35619 0.08966 1.00000 0.02178
S43 0.11924 0.39411 0.77238 1.00000 0.02748
S44 0.62712 0.39677 0.75208 1.00000 0.03724
S45 0.39813 0.39161 0.37347 1.00000 0.02736
S46 0.85862 0.38853 0.38691 1.00000 0.03154
S47 0.14203 0.43533 0.42148 1.00000 0.03749
S48 0.61096 0.43272 0.39589 1.00000 0.02406
S49 0.32912 0.42974 0.04343 1.00000 0.02064
S50 0.90992 0.42952 0.06502 1.00000 0.02292
S51 0.40320 0.45901 0.71096 1.00000 0.02153
S52 0.81918 0.46103 0.70431 1.00000 0.02698
S53 0.13864 0.47362 0.01178 1.00000 0.02470
S54 0.61963 0.47769 0.04419 1.00000 0.02634
S55 0.60541 0.49310 0.51452 1.00000 0.02406
S56 0.12065 0.48965 0.54350 1.00000 0.02533
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010712
