#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000525.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_4000525
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050412c
_journal_year                    2005
_chemical_formula_sum            'Cu Nb2 Se12 Tl3'
_chemical_formula_weight         1809.99
_chemical_name_common            'Thallium Niobium Copper Selenide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.675(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.575(2)
_cell_length_b                   13.172(3)
_cell_length_c                   14.998(4)
_cell_measurement_temperature    175(5)
_cell_volume                     1878.8(8)
_exptl_crystal_density_diffrn    6.399
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000525
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.12600(8) 0.40962(6) 0.23362(5) 0.02024(19) Uani 1 1 d . . .
Tl2 Tl 0.47537(8) 0.61793(6) 0.15003(5) 0.0248(2) Uani 1 1 d . . .
Tl3 Tl 0.74220(10) 0.42028(6) 0.50308(5) 0.0296(2) Uani 1 1 d . . .
Cu1 Cu 0.6796(2) 0.68461(17) 0.57282(15) 0.0158(5) Uani 1 1 d . . .
Nb1 Nb 0.82650(16) 0.72201(12) 0.41632(10) 0.0100(3) Uani 1 1 d . . .
Nb2 Nb 0.00603(16) 0.77489(11) 0.22289(10) 0.0100(3) Uani 1 1 d . . .
Se1 Se 0.26083(18) 0.20721(13) 0.19891(12) 0.0143(4) Uani 1 1 d . . .
Se2 Se 0.96343(18) 0.60118(12) 0.32313(11) 0.0118(4) Uani 1 1 d . . .
Se3 Se 0.12693(18) 0.64105(13) 0.12985(12) 0.0127(4) Uani 1 1 d . . .
Se4 Se 0.72308(18) 0.56438(13) 0.32892(12) 0.0128(4) Uani 1 1 d . . .
Se5 Se 0.01354(19) 0.38534(14) 0.01767(12) 0.0163(4) Uani 1 1 d . . .
Se6 Se 0.78711(18) 0.72027(13) 0.12038(11) 0.0137(4) Uani 1 1 d . . .
Se7 Se 0.07524(18) 0.34475(13) 0.43817(12) 0.0137(4) Uani 1 1 d . . .
Se8 Se 0.42692(18) 0.43797(13) 0.33880(12) 0.0142(4) Uani 1 1 d . . .
Se9 Se 0.32993(19) 0.58436(13) 0.93830(12) 0.0159(4) Uani 1 1 d . . .
Se10 Se 0.74970(18) 0.82081(13) 0.24702(12) 0.0127(4) Uani 1 1 d . . .
Se11 Se 0.55579(18) 0.72584(13) 0.42505(12) 0.0136(4) Uani 1 1 d . . .
Se12 Se 0.04373(18) 0.84146(13) 0.39679(12) 0.0135(4) Uani 1 1 d . . .
