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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/07/1530780.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_1530780
loop_
_publ_author_name
'Sirotinkin, S.P.'
'Efremov, V.A.'
'Kovba, L.M.'
'Pokrovskii, A.N.'
_publ_section_title
;
 The crystal structure of anhydrous neodymium sulfate Nd2 (S O4)3
;
_journal_name_full               Kristallografiya
_journal_page_first              1272
_journal_page_last               1273
_journal_volume                  22
_journal_year                    1977
_chemical_formula_sum            'Nd2 O12 S3'
_chemical_name_systematic        'Nd2 (S O4)3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-B 2b'
_symmetry_space_group_name_H-M   'B 1 1 2/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                109.78
_cell_formula_units_Z            4
_cell_length_a                   21.72
_cell_length_b                   6.904
_cell_length_c                   6.673
_cell_volume                     941.610
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Sirotinkin_KRISAJ_1977_348.cif
_cod_data_source_block           Nd2O12S3
_cod_original_cell_volume        941.6095
_cod_original_sg_symbol_Hall     '-C 2yc (-x,z,y)'
_cod_database_code               1530780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
-x,-y,-z
x,y-1/2,-z
x+1/2,y,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y-1/2,-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
O4 O-2 0.4763 0.0626 0.2861 1 0.0
O3 O-2 0.322 0.1412 0.1947 1 0.0
O5 O-2 0.3537 0.329 0.5075 1 0.0
O6 O-2 0.4439 0.2441 0.0362 1 0.0
S2 S+6 0.5 0.25 0.1653 1 0.0
O1 O-2 0.1521 0.5039 0.3092 1 0.0
Nd1 Nd+3 0.1321 0.1349 0.3514 1 0.0
O2 O-2 0.2497 0.2915 0.3549 1 0.0
S1 S+6 0.3168 0.3113 0.3154 1 0.0
