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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/89/1008952.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_1008952
loop_
_publ_author_name
'van Smaalen, S'
'de Boer, J L'
'Meetsma, A'
'Graafsma, H'
'Sheu, H-S'
'Darovskikh, A'
'Coppens, P'
'Levy, F'
_publ_section_title
;
Determination of the structural distortions corresponding to the q1-
and q2- -type modulations in niobium triselenide Nb Se3
;
_journal_coden_ASTM              PRBMDO
_journal_issue                   6
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first              3103
_journal_page_last               3106
_journal_paper_doi               10.1103/PhysRevB.45.3103
_journal_volume                  45
_journal_year                    1992
_chemical_formula_structural     'Nb Se3'
_chemical_formula_sum            'Nb Se3'
_chemical_name_systematic        'Niobium selenide (1/3)'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.974(1)
_cell_length_b                   3.476(2)
_cell_length_c                   15.592(2)
_cell_volume                     509.9
_refine_ls_R_factor_all          0.073
_cod_database_code               1008952
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,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
Nb1 Nb0 2 e 0.3858(1) 0.25 0.7326(1) 1. 0 d
Nb2 Nb0 2 e 0.2615(1) 0.75 -0.0552(1) 1. 0 d
Nb3 Nb0 2 e 0.3780(1) 0.25 0.0837(1) 1. 0 d
Se1 Se0 2 e 0.2539(2) 0.75 0.8132(1) 1. 0 d
Se2 Se0 2 e 0.4601(2) 0.75 0.6267(1) 1. 0 d
Se3 Se0 2 e 0.5212(2) 0.75 0.7174(1) 1. 0 d
Se4 Se0 2 e 0.1260(2) 0.25 -0.0393(1) 1. 0 d
Se5 Se0 2 e 0.2273(2) 0.25 0.0491(1) 1. 0 d
Se6 Se0 2 e 0.3881(2) 0.25 0.8603(1) 1. 0 d
Se7 Se0 2 e 0.2534(2) 0.75 0.1716(1) 1. 0 d
Se8 Se0 2 e 0.4246(2) 0.75 -0.0195(1) 1. 0 d
Se9 Se0 2 e 0.4099(2) 0.75 0.1658(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0 0.000
Se0 0.000
