#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/16/1521698.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_1521698
loop_
_publ_author_name
'Onoda, M.'
'Ishii, M.'
'Pattison, P.'
'Shibata, K.'
'Yamamoto, A.'
'Chapuis, G.'
_publ_section_title
;
 Superspace-group approach to the phase transition of Cu8 Ge Se6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              355
_journal_page_last               362
_journal_volume                  146
_journal_year                    1999
_chemical_formula_sum            'Cu8 Ge Se6'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.3164
_cell_length_b                   7.3164
_cell_length_c                   11.7679
_cell_volume                     545.537
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Onoda_JSSCBI_1999_269.cif
_cod_data_source_block           Cu8Ge1Se6
_cod_original_cell_volume        545.5374
_cod_original_formula_sum        'Cu8 Ge1 Se6'
_cod_database_code               1521698
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 Cu+1 0.528 0.472 0.096 0.667 0.0
Se3 Se-2 0.821 0.179 0.249 1 0.0
Cu3 Cu+1 0.813 0.187 0.454 1 0.0
Se1 Se-2 0 0 0 1 0.0
Se4 Se-2 0.3333 0.6667 0.084 1 0.0
Cu2 Cu+1 0.462 0.538 0.306 1 0.0
Se2 Se-2 0.3333 0.6667 0.45 1 0.0
Ge1 Ge+4 0 0 0.202 1 0.0
