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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/28/2102849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102849
loop_
_publ_author_name
'Matsunaga, Toshiyuki'
'Kojima, Rie'
'Yamada, Noboru'
'Kifune, Kouichi'
'Kubota, Yoshiki'
'Takata, Masaki'
_publ_section_title
;
Crystal structures of stable and metastable Ge₂Bi₂Te₅, an intermetallic
compound in a GeTe-Bi₂Te₃ pseudobinary system
;
_journal_coeditor_code           SO5005
_journal_date_accepted           2007-01-08
_journal_date_recd_electronic    2006-07-19
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              346
_journal_page_last               352
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107000778
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Bi2 Ge2 Te5'
_chemical_formula_weight         1201.04
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.28072(12)
_cell_length_b                   4.28072
_cell_length_c                   17.2651(6)
_cell_measurement_temperature    87
_cell_volume                     273.990(10)
_computing_cell_refinement       'Rietan (Izumi, F. & Ikeda, T., 2000)'
_computing_data_reduction        Rietan
_computing_structure_refinement  Rietan
_computing_structure_solution    Rietan
_diffrn_ambient_temperature      87
_diffrn_measurement_device_type  'Debye-Scherrer camera'
_diffrn_radiation_monochromator
'vertical focusing mirror + Si (111) double monochromator'
_diffrn_radiation_wavelength     0.42182
_exptl_absorpt_coefficient_mu    12.03
_exptl_crystal_density_diffrn    7.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.74
_refine_ls_number_parameters     36
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            so5005.cif
_cod_original_formula_sum        'Ge2 Bi2 Te5'
_cod_database_code               2102849
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
loop_
_atom_site_type_symbol
_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_occupancy
Te Te1 0.00000 0.00000 0.00000 0.0019(14) Uiso 1.0000
Ge Ge2 0.66667 0.33333 0.1069(3) 0.0179(10) Uiso 0.638(7)
Bi Bi2 0.66667 0.33333 0.10692 0.01786 Uiso 0.3621
Te Te3 0.33333 0.66667 0.2031(2) 0.0076(10) Uiso 1.0000
Ge Ge4 0.00000 0.00000 0.32630 0.0168(8) Uiso 0.3621
Bi Bi4 0.00000 0.00000 0.32630(17) 0.01676 Uiso 0.6379
Te Te5 0.66667 0.33333 0.4212(2) 0.0106(11) Uiso 1.0000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge .211 .707 SCM-AXS
Bi Bi -1.484 4.554 SCM-AXS
Te Te -2.091 .695 SCM-AXS
loop_
_diffrn_radiation_type
synchrotron
radiation
