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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/8/10/39/8103916.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_8103916
loop_
_publ_author_name
'Hartenbach, I.'
'Schleid, T.'
_publ_section_title
;
 M4.667Ch[Si O4]3 (M = Nd, Sm; Ch = O, S): structural comparison of two
 apatite-type lanthanoid chalcogenide ortho-oxosilicates
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              206
_journal_page_last               210
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Nd4.65 O12 S Si3'
_chemical_name_systematic        'Nd4.65 S (Si 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                   9.8337
_cell_length_b                   9.8337
_cell_length_c                   6.8404
_cell_volume                     572.857
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Hartenbach_ZEKRDZ_2005_1625.cif
_cod_data_source_block           Nd4.65O12S1Si3
_cod_original_cell_volume        572.8568
_cod_original_formula_sum        'Nd4.65 O12 S1 Si3'
_cod_database_code               8103916
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
S1 S-2 0 0 0 1 0.0
Nd1 Nd+3 0.3333 0.6667 0.00222 0.827 0.0
O3 O-2 0.3611 0.2644 0.0595 1 0.0
O1 O-2 0.3378 0.4943 0.25 1 0.0
Si1 Si+4 0.409 0.3782 0.25 1 0.0
O2 O-2 0.5993 0.4755 0.25 1 0.0
Nd2 Nd+3 0.24825 0.00299 0.25 1 0.0
