#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310408.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310408
loop_
_publ_author_name
'Iitaka, Y.'
'Nowacki, W.'
_publ_section_title
;
 A refinement of the pseudo crystal structure of scleroclase Pb As2 S4
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1291
_journal_page_last               1292
_journal_volume                  14
_journal_year                    1961
_chemical_formula_sum            'As2 Pb S4'
_chemical_name_systematic        'Pb As2 S4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.62
_cell_length_b                   7.89
_cell_length_c                   4.19
_cell_volume                     648.620
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Iitaka_ACCRA9_1961_1472.cif
_cod_data_source_block           As2Pb1S4
_cod_original_cell_volume        648.6196
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'As2 Pb1 S4'
_cod_database_code               2310408
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As1 As+3 0.00459 0.8044 0.25 1 0.0
S3 S-2 -0.0779 -0.0221 0.25 1 0.0
S2 S-2 0.15971 0.6747 0.25 1 0.0
S4 S-2 0.05195 0.3338 0.25 1 0.0
As2 As+3 -0.12773 -0.49598 0.25 1 0.0
S1 S-2 -0.22125 -0.3587 0.25 1 0.0
Pb1 Pb+2 0.19373 0.08717 0.25 1 0.0
