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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/1/52/21/1522157.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_1522157
loop_
_publ_author_name
'Weitzel, H.'
'Behler, B.'
'Gruehn, R.'
_publ_section_title
;
 Beitraege zur Untersuchung nichtstoechiometrischer Verbindungen. XLV.
 Neue thermische Abbauprodukte von Ln2 Ce M O6 Cl3 (M = Nb, Ta;Ln = La-Sm)
 - Darstellung von strukturverwandtem (La, Tb)3.5 Ta O6 Cl4-x
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              221
_journal_page_last               232
_journal_volume                  625
_journal_year                    1999
_chemical_formula_sum            'Ce Cl3.737 Nb O6 Pr2.5'
_chemical_name_systematic        '(Pr2.5 Ce) Nb O6 Cl3.737'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.44
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.863
_cell_length_b                   5.454
_cell_length_c                   9.527
_cell_volume                     957.115
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Weitzel_ZAACAB_1999_854.cif
_cod_data_source_block           Ce1Cl3.737Nb1O6Pr2.5
_cod_original_cell_volume        957.1151
_cod_original_formula_sum        'Ce1 Cl3.737 Nb1 O6 Pr2.5'
_cod_database_code               1522157
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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
Ce3 Ce+3 0.11843 0 0.21471 0.286 0.0
Cl9 Cl-1 0.5 0.37572 0 0.171 0.0
Cl2 Cl-1 0.63724 0.5 0.88472 1 0.0
Pr4 Pr+3 0.5 0.5 0.5 0.714 0.0
Ce4 Ce+3 0.5 0.5 0.5 0.286 0.0
Pr2 Pr+3 0.21246 0 0.62649 0.714 0.0
Nb1 Nb+5 0.39342 0 0.56067 1 0.0
O1 O-2 0.40437 0.23401 0.40626 1 0.0
Cl10 Cl-1 0.5 0.5 0 0.0684 0.0
O2 O-2 0.46245 0.23819 0.68017 1 0.0
O3 O-2 0.31898 0.23848 0.58872 1 0.0
Cl3 Cl-1 0.16027 0.5 0.11067 1 0.0
Pr3 Pr+3 0.11843 0 0.21471 0.714 0.0
Cl7 Cl-1 0.5 0.1637 0 0.2492 0.0
Cl1 Cl-1 0.72883 0 0.78313 1 0.0
Cl8 Cl-1 0.5 0.25355 0 0.283 0.0
Ce1 Ce+3 0.57201 0 0.79111 0.286 0.0
Ce2 Ce+3 0.21246 0 0.62649 0.286 0.0
Pr1 Pr+3 0.57201 0 0.79111 0.714 0.0
