#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/10/1511085.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_1511085
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 Fe O5'
_chemical_name_systematic        'Cu2 Fe (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                 96.66
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.108
_cell_length_b                   12.0026
_cell_length_c                   9.459
_cell_volume                     350.478
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            boron0-1_184.cif
_cod_data_source_block           B1Cu2Fe1O5
_cod_original_cell_volume        350.4781
_cod_original_formula_sum        'B1 Cu2 Fe1 O5'
_cod_database_code               1511085
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
Cu4 Cu+2 0.0633 0.61862 0.72931 0.2 0.0
O5 O-2 0.9051 0.2363 0.1663 1 0.0
B1 B+3 0.9597 0.3646 0.7345 1 0.0
O4 O-2 0.461 0.4192 0.1186 1 0.0
Cu2 Cu+2 0.5 0.5 0.5 1 0.0
Cu3 Cu+2 0 0.5 0 0.6 0.0
O2 O-2 0.9611 0.4612 0.6566 1 0.0
Fe4 Fe+3 0.0633 0.61862 0.72931 0.8 0.0
O3 O-2 0.0186 0.3655 0.8802 1 0.0
O1 O-2 0.5288 0.6449 0.5991 1 0.0
Cu1 Cu+2 0.45831 0.28011 0.0085 1 0.0
Fe3 Fe+3 0 0.5 0 0.4 0.0
