#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/44/8104429.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_8104429
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Die Kristallstrukturen von drei Modifikationen des Cu (Se O3)
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              61
_journal_page_last               72
_journal_volume                  175
_journal_year                    1986
_chemical_formula_sum            'Cu O3 Se'
_chemical_name_systematic        'Cu Se O3'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.69
_cell_angle_beta                 88.53
_cell_angle_gamma                88.4
_cell_formula_units_Z            6
_cell_length_a                   4.736
_cell_length_b                   8.579
_cell_length_c                   10.618
_cell_volume                     395.993
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Effenberger_ZEKRDZ_1986_1345.cif
_cod_data_source_block           Cu1O3Se1
_cod_original_cell_volume        395.9934
_cod_original_formula_sum        'Cu1 O3 Se1'
_cod_database_code               8104429
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
O5 O-2 0.3107 0.1184 0.8753 1 0.0
Se1 Se+4 0.458 0.2689 0.4786 1 0.0
O6 O-2 0.2806 0.4466 0.7306 1 0.0
Cu1 Cu+2 0 0 0 1 0.0
O3 O-2 0.3003 0.0751 0.5773 1 0.0
Cu2 Cu+2 0 0 0.5 1 0.0
Se3 Se+4 0.9744 0.253 0.1688 1 0.0
O9 O-2 0.117 0.078 0.144 1 0.0
O8 O-2 0.0675 0.1962 0.3331 1 0.0
O2 O-2 0.6972 0.2226 0.6122 1 0.0
Cu4 Cu+2 0.9677 0.357 0.6647 1 0.0
O4 O-2 0.7692 0.3007 0.8426 1 0.0
Se2 Se+4 0.4194 0.3071 0.8788 1 0.0
O7 O-2 0.6293 0.2149 0.1708 1 0.0
O1 O-2 0.2142 0.4023 0.4974 1 0.0
Cu3 Cu+2 0.5302 0.0067 0.7455 1 0.0
