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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/70/1537013.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_1537013
loop_
_publ_author_name
'Reuter, G.'
'Frenzen, G.'
_publ_section_title
;
 The thermal dehydration of Cs3 Ln Cl6.3 (H2 O) to Cs3 Ln Cl6 (Ln= La-Nd)
 and their crystal structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              329
_journal_page_last               334
_journal_volume                  116
_journal_year                    1995
_chemical_formula_sum            'Cl6 Cs3 H6 La O3'
_chemical_name_systematic        'Cs3 (La Cl6) (H2 O)3'
_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                   21.242
_cell_length_b                   8.658
_cell_length_c                   8.523
_cell_volume                     1567.493
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Reuter_JSSCBI_1995_1690.cif
_cod_data_source_block           H6Cl6Cs3La1O3
_cod_original_formula_sum        'H6 Cl6 Cs3 La1 O3'
_cod_database_code               1537013
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
Cl2 Cl-1 0.65813 0.4687 1.0163 1 0.0
Cl1 Cl-1 0.33695 -0.0091 0.4981 1 0.0
O1 O-2 0.5984 0.25 0.7231 1 0.0
La1 La+3 0.55257 0.25 -0.00074 1 0.0
Cs1 Cs+1 0.46162 0.25 0.5256 1 0.0
Cl3 Cl-1 0.48571 0.0276 0.1946 1 0.0
Cs2 Cs+1 0.76646 0.25 0.26227 1 0.0
O2 O-2 0.5949 0.25 0.2835 1 0.0
O3 O-2 0.4353 0.25 0.9077 1 0.0
Cs3 Cs+1 0.75974 0.25 0.75693 1 0.0
