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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/15/1531572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531572
loop_
_publ_author_name
'Ijjaali, I.'
'Haynes, C.L.'
'Ibers, J.A.'
'McFarland, A.D.'
'van Duyne, R.P.'
_publ_section_title
;
 Synthesis, structure and optical properties of the new lanthanum copper
 oxysulfide La3 Cu O2 S3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              257
_journal_page_last               260
_journal_volume                  172
_journal_year                    2003
_chemical_formula_sum            'Cu La3 O2 S3'
_chemical_name_systematic        'La3 Cu O2 S3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0318
_cell_length_b                   3.9342
_cell_length_c                   12.5212
_cell_volume                     691.219
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Ijjaali_JSSCBI_2003_1534.cif
_cod_data_source_block           Cu1La3O2S3
_cod_original_cell_volume        691.2192
_cod_original_formula_sum        'Cu1 La3 O2 S3'
_cod_database_code               1531572
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
Cu1 Cu+1 0.08592 0.25 0.67155 1 0.0
O1 O-2 0.073 0.25 0.0071 1 0.0
S2 S-2 0.4136 0.25 0.0666 1 0.0
La2 La+3 0.20765 0.25 0.11266 1 0.0
S3 S-2 0.4441 0.25 0.7339 1 0.0
La3 La+3 0.42251 0.25 0.40037 1 0.0
La1 La+3 0.13201 0.25 0.40327 1 0.0
S1 S-2 0.2195 0.25 0.79 1 0.0
O2 O-2 0.2711 0.25 0.5072 1 0.0
