#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/90/1009067.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_1009067
loop_
_publ_author_name
'Meerschaut, A'
'Boyer, C'
'Lafond, A'
'Cario, L'
'Rouxel, J'
_publ_section_title
;
Synthesis and structure determination of Sm3 Nb Se3 O4
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              122
_journal_page_last               126
_journal_volume                  136
_journal_year                    1998
_chemical_formula_structural     'Sm3 Nb (Se3 O4)'
_chemical_formula_sum            'Nb O4 Se3 Sm3'
_chemical_name_systematic        'Trisamarium niobium triselenate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8943(4)
_cell_length_b                   7.7529(8)
_cell_length_c                   14.7644(12)
_cell_volume                     789.2
_refine_ls_R_factor_all          0.035
_cod_database_code               1009067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 4 c 0.78130(7) 0.25 0.58276(3) 1. 0 d
Sm2 Sm3+ 8 d 0.21486(5) -0.00680(4) 0.65383(3) 1. 0 d
Nb1 Nb5+ 4 c 0.82588(13) 0.75 0.56850(6) 1. 0 d
Se1 Se2- 4 c 0.49523(15) 0.25 0.72884(7) 1. 0 d
Se2 Se2- 4 c 0.55039(14) 0.75 0.70307(7) 1. 0 d
Se3 Se2- 4 a 0.5 0. 0.5 1. 0 d
O1 O2- 4 c 0.8575(10) 0.75 0.4394(5) 1. 0 d
O2 O2- 8 d 0.8854(8) -0.0287(7) 0.6132(4) 1. 0 d
O3 O2- 4 c 0.1323(10) 0.75 0.5694(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Nb5+ 5.000
Se2- -2.000
O2- -2.000
