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#$Date: 2015-10-10 06:48:07 +0300 (Sat, 10 Oct 2015) $
#$Revision: 164769 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/68/1536885.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_1536885
loop_
_publ_author_name
'Feng, M.-L.'
'Mao, J.-G.'
_publ_section_title
;
 Synthesis and crystal structure of a new neodymium(III)
 selenate-selenite: Nd2 (Se O4) (Se O3)2 (H2 O)2
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              23
_journal_page_last               27
_journal_volume                  388
_journal_year                    2005
_chemical_formula_sum            'H4 Nd2 O12 Se3'
_chemical_name_systematic        'Nd2 (Se O4) (Se O3)2 (H2 O)2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.25
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.258
_cell_length_b                   7.1024
_cell_length_c                   13.391
_cell_volume                     1129.965
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Feng_JALCEU_2005_1534.cif
_cod_data_source_block           H4Nd2O12Se3
_cod_database_code               1536885
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
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 0.6017 0.4789 0.3075 1 0.0
O6 O-2 0.9861 0.3278 0.3809 1 0.0
Se2 Se+6 0.5 0.3381 0.25 1 0.0
Nd1 Nd+3 0.804 0.48962 0.32553 1 0.0
Se1 Se+4 0.7131 0.4814 0.07053 1 0.0
O3 O-2 0.8128 0.4948 0.004 1 0.0
O5 O-2 0.4601 0.2071 0.3333 1 0.0
O2 O-2 0.7427 0.6602 0.1563 1 0.0
O1 O-2 0.7647 0.3111 0.1581 1 0.0
