#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/69/2106990.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_2106990
loop_
_publ_author_name
'Ijdo, D.J.W.'
_publ_section_title
;
 Some Ternary Scandium Sulphides. Structure Refinement by Powder Neutron
 Diffraction
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1549
_journal_page_last               1551
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'Pb S4 Sc2'
_chemical_name_systematic        'Pb Sc2 S4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6595
_cell_length_b                   13.6933
_cell_length_c                   3.7531
_cell_volume                     599.209
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Ijdo_ACBCAR_1982_1700.cif
_cod_data_source_block           Pb1S4Sc2
_cod_original_cell_volume        599.2088
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Pb1 S4 Sc2'
_cod_database_code               2106990
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-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
Sc2 Sc+3 0.4412 0.6103 0.25 1 0.0
S4 S-2 0.4097 0.4268 0.25 1 0.0
Sc1 Sc+3 0.4178 0.0973 0.25 1 0.0
S1 S-2 0.2029 0.1572 0.25 1 0.0
S2 S-2 0.1245 0.4694 0.25 1 0.0
S3 S-2 0.5285 0.7859 0.25 1 0.0
Pb1 Pb+2 0.7605 0.6696 0.25 1 0.0
