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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/34/1533493.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_1533493
loop_
_publ_author_name
'Grupe, S.'
'Wickleder, M.S.'
_publ_section_title
;
 Der (U Cl3)-Typ mit komplexen Anionen und seine Additions - Substitutions
 - Variante: Synthese und Kristallstruktur von Nd (Cl O4)3 und Na0.75
 Nd0.75 (Re O4)3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              955
_journal_page_last               958
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Cl3 Nd O12'
_chemical_name_systematic        'Nd (Cl O4)3'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.341
_cell_length_b                   9.341
_cell_length_c                   5.835
_cell_volume                     440.918
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Grupe_ZAACAB_2003_1104.cif
_cod_data_source_block           Cl3Nd1O12
_cod_original_cell_volume        440.9184
_cod_original_formula_sum        'Cl3 Nd1 O12'
_cod_database_code               1533493
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,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
Nd1 Nd+3 0.3333 0.6667 0.25 1 0.0
O2 O-2 0.4549 0.2564 0.4495 1 0.0
Cl1 Cl+7 0.385 0.2912 0.25 1 0.0
O1 O-2 0.4397 0.4668 0.25 1 0.0
O3 O-2 0.2129 0.1932 0.25 1 0.0
