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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008475.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_1008475
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi₂CuO₄
;
_journal_coden_ASTM              JCOMEL
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              2205
_journal_page_last               2214
_journal_paper_doi               10.1088/0953-8984/2/9/010
_journal_volume                  2
_journal_year                    1990
_chemical_formula_structural     'Bi2 Cu O4'
_chemical_formula_sum            'Bi2 Cu O4'
_chemical_name_systematic        'Dibismuth copper oxide'
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4987(1)
_cell_length_b                   8.4987(1)
_cell_length_c                   5.7999(1)
_cell_volume                     418.9
_refine_ls_R_factor_all          0.03
_cod_duplicate_entry             1006030
_cod_original_sg_symbol_H-M      'P 4/n c c Z'
_cod_database_code               1008475
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,1/2-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.0818(1) -0.0818(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0765(3) 1. 0 d
O1 O2- 16 g 0.5500(1) -0.1421(1) -0.0911(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
