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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/1/52/68/1526843.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_1526843
loop_
_publ_author_name
'Tramsek, M.'
'Lork, E.'
'Mews, R.'
'Zemva, B.'
_publ_section_title
;
 Synthesis and Raman spectra of (Nd (Xe F2)n) (As F6)3 (n = 3, 2.5) and
 crystal structure of (Nd (Xe F2)2.5) (As F6)3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              243
_journal_page_last               249
_journal_volume                  162
_journal_year                    2001
_chemical_formula_sum            'As3 F23 Nd Xe2.5'
_chemical_name_systematic        '(Nd (Xe F2)2.5) (As F6)3'
_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                 103.53
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.637
_cell_length_b                   5.863
_cell_length_c                   10.107
_cell_volume                     1995.535
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Tramsek_JSSCBI_2001_1724.cif
_cod_data_source_block           As3F23Nd1Xe2.5
_cod_original_formula_sum        'As3 F23 Nd1 Xe2.5'
_cod_database_code               1526843
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
Xe3 Xe+2 0.41143 0 0.80899 1 0.0
F7 F-1 0.3683 0.5 -0.084 1 0.0
Nd1 Nd+3 0.38358 0 0.20558 1 0.0
Xe1 Xe+2 0.5 0 0.5 1 0.0
As1 As+5 0.3227 0.5 -0.04342 1 0.0
Xe2 Xe+2 0.27696 0 0.36704 1 0.0
F4 F-1 0.39 0 -0.0158 1 0.0
F13 F-1 0.3533 0.2882 0.5659 1 0.0
F8 F-1 0.3062 0.29 0.8429 1 0.0
F15 F-1 0.4718 0.5 0.3511 1 0.0
F1 F-1 0.4456 0 0.3793 1 0.0
F2 F-1 0.3231 0 0.2675 1 0.0
F5 F-1 0.4298 0 0.644 1 0.0
F14 F-1 0.4288 0.2965 0.1692 1 0.0
F16 F-1 0.4565 0.5 0.0092 1 0.0
F6 F-1 0.3421 0.2959 0.0834 1 0.0
F11 F-1 0.3245 0.5 0.3608 1 0.0
As2 As+5 0.36896 0.5 0.47701 1 0.0
F9 F-1 0.2808 0.5 0.0136 1 0.0
As3 As+5 0.4666 0.5 0.18039 1 0.0
F12 F-1 0.4148 0.5 0.5814 1 0.0
F3 F-1 0.2344 0 0.4616 1 0.0
F17 F-1 0.5002 0.2873 0.1941 1 0.0
F10 F-1 0.3854 0.2927 0.376 1 0.0
