#------------------------------------------------------------------------------
#$Date: 2015-07-12 19:40:47 +0300 (Sun, 12 Jul 2015) $
#$Revision: 147552 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/63/1526381.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_1526381
loop_
_publ_author_name
'Huang, F.Q.'
'Brazis, P.'
'Kannewurf, C.R.'
'Ibers, J.A.'
_publ_section_title
;
 Synthesis, structure, electrical conductivity, and band structure of the
 rare-earth copper oxychalcogenide La5 Cu6 O4 S7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              366
_journal_page_last               371
_journal_volume                  155
_journal_year                    2000
_chemical_formula_sum            'Cu6 La5 O4 S7'
_chemical_name_systematic        'La5 Cu6 O4 S7'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.667
_cell_length_b                   15.666
_cell_length_c                   17.534
_cell_volume                     1556.655
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Huang_JSSCBI_2000_58.cif
_cod_data_source_block           Cu6La5O4S7
_cod_database_code               1526381
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z
-x,y+1/2,-z
-x,-y,-z
x,y-1/2,-z
-x,y,z
x,-y-1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-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
La1 La+3 0 0.06913 0.17849 1 0.0
La2 La+3 0 0.10397 0.66725 1 0.0
S3 S-2 0 0.25 0.0959 1 0.0
Cu2 Cu+1 0.2462 0 0 1 0.0
S4 S-2 0 0.25 0.5591 1 0.0
S2 S-2 0 0.5917 0.08004 1 0.0
S5 S-2 0.2033 0.25 0.7528 0.5 0.0
O2 O-2 0.25 0.5299 0.25 1 0.0
Cu1 Cu+1 0.2384 0.16454 0.01184 1 0.0
S1 S-2 0 0.07297 0.4099 1 0.0
La3 La+3 0 0.25 0.32132 1 0.0
O1 O-2 0.25 0.1573 0.25 1 0.0
