#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008759.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_2008759
loop_
_publ_author_name
'Huang, Fu Qiang'
'Ibers, James A.'
_publ_section_title
;
Dy~3~CuGeSe~7~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1210
_journal_page_last               1212
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Dy3 Cu1 Ge1 Se7'
_chemical_formula_sum            'Cu Dy3 Ge Se7'
_chemical_formula_weight         1176.35
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.2499(9)
_cell_length_b                   10.2499(9)
_cell_length_c                   6.0322(8)
_cell_measurement_temperature    153(2)
_cell_volume                     548.84(10)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    7.118
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               2008759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Dy 0.22051(4) 0.35671(4) 0.42074(10) 0.00893(13) Uani d . 1 . . Dy
Cu 0 0 0.4737(3) 0.0132(5) Uani d S 1 . . Cu
Ge 0.6667 0.3333 0.3361(3) 0.0086(4) Uani d S 1 . . Ge
Se1 0.26309(9) 0.10279(9) 0.45248(15) 0.0095(2) Uani d . 1 . . Se
Se2 0.51895(10) 0.42570(10) 0.17352(15) 0.00860(19) Uani d . 1 . . Se
Se3 0.3333 0.6667 0.2213(2) 0.0096(3) Uani d S 1 . . Se
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Dy 0.00837(19) 0.0076(2) 0.0101(2) 0.00350(15) -0.0006(2) -0.0007(2)
Cu 0.0093(5) 0.0093(5) 0.0211(15) 0.0047(3) 0.000 0.000
Ge 0.0094(5) 0.0094(5) 0.0072(7) 0.0047(3) 0.000 0.000
Se1 0.0089(4) 0.0086(4) 0.0112(5) 0.0046(3) 0.0000(3) 0.0003(3)
Se2 0.0083(4) 0.0085(4) 0.0090(4) 0.0042(4) 0.0008(3) 0.0010(4)
Se3 0.0102(5) 0.0102(5) 0.0082(8) 0.0051(2) 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy Se1 . 2.8525(9) yes
Dy Se1 2 2.8982(9) yes
Dy Se2 4_665 2.9112(10) yes
Dy Se1 6_554 2.9475(12) yes
Dy Se2 6 2.9935(10) yes
Dy Se3 . 3.0340(8) yes
Dy Se2 . 3.1493(10) yes
Dy Cu . 3.2116(5) ?
Dy Se1 6 3.3163(12) yes
Cu Se1 3 2.3574(8) ?
Cu Se1 . 2.3574(8) yes
Cu Se1 2 2.3574(8) ?
Cu Cu 4 3.0161(4) ?
Cu Cu 4_554 3.0161(4) yes
Cu Dy 2 3.2116(5) ?
Cu Dy 3 3.2116(5) ?
Ge Se3 4_665 2.323(2) yes
Ge Se2 2_655 2.3631(11) ?
Ge Se2 3_665 2.3631(11) ?
Ge Se2 . 2.3631(11) yes
Se1 Dy 3 2.8982(9) ?
Se1 Dy 5 2.9475(12) ?
Se1 Dy 5_554 3.3163(12) ?
Se2 Dy 4_664 2.9112(10) ?
Se2 Dy 5_554 2.9935(10) ?
Se3 Ge 4_664 2.323(2) ?
Se3 Dy 3_565 3.0340(8) ?
Se3 Dy 2_665 3.0340(8) ?