#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/10/69/2106944.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_2106944
loop_
_publ_author_name
'van Smaalen, S.'
'Meetsma, A.'
'de Boer, J.L.'
'Wiegers, G.A.'
_publ_section_title
;
 Determination of the modulated structure of the inorganic misfit layer
 compound (Pb S)1.18 Ti S2
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              314
_journal_page_last               325
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Pb S'
_chemical_name_systematic        '((Pb S)1.18 Ti S2).8475'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.27
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.881
_cell_length_b                   5.8
_cell_length_c                   11.759
_cell_volume                     399.402
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            vanSmaalen_ASBSDK_1991_9.cif
_cod_data_source_block           Pb1S1
_cod_original_cell_volume        399.4017
_cod_original_formula_sum        'Pb1 S1'
_cod_database_code               2106944
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
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
Pb1 Pb+2 0.2756 0.5 0.63638 1 0.0
S1 S-2 0.2684 0 0.5986 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 14819
