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#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/51/10/1511086.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_1511086
loop_
_publ_author_name
'Schaefer, J.'
'Bluhm, K.'
_publ_section_title
;
 Zur Kristallstruktur von Cu2 M (B O3) O2 (M= Fe3+, Ga3+)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              571
_journal_page_last               575
_journal_paper_doi               10.1002/zaac.19956210414
_journal_volume                  621
_journal_year                    1995
_chemical_formula_sum            'B Cu2 Ga O5'
_chemical_name_systematic        'Cu2 Ga (B O3) O2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.91
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.1146
_cell_length_b                   11.921
_cell_length_c                   9.477
_cell_volume                     348.525
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron0-1_185.cif
_cod_data_source_block           B1Cu2Ga1O5
_cod_original_formula_sum        'B1 Cu2 Ga1 O5'
_cod_database_code               1511086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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_occupancy
_atom_site_U_iso_or_equiv
Cu3 Cu+2 0 0.5 0 0.4 0.0
B1 B+3 0.9639 0.3636 0.7361 1 0.0
Ga4 Ga+3 0.0714 0.61906 0.72792 0.7 0.0
O4 O-2 0.5093 0.423 0.1107 1 0.0
O5 O-2 0.915 0.2375 0.1667 1 0.0
Cu1 Cu+2 0.465 0.28048 0.0069 1 0.0
O1 O-2 0.5424 0.6439 0.6004 1 0.0
Ga3 Ga+3 0 0.5 0 0.6 0.0
O3 O-2 0.0053 0.3662 0.8815 1 0.0
O2 O-2 0.9723 0.4614 0.6569 1 0.0
Cu4 Cu+2 0.0714 0.61906 0.72792 0.3 0.0
Cu2 Cu+2 0.5 0.5 0.5 1 0.0
