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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002674.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_2002674
loop_
_publ_author_name
'Szillat, H'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber das Erdalkalimetall-Lanthanoid-Kupfer-Oxomolybdat (Cu0.22 Mg0.78)
Ba Nd2 Mo4 O16
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              577
_journal_page_last               580
_journal_volume                  50
_journal_year                    1995
_chemical_formula_structural     '(Cu0.22 Mg0.78) Ba Nd2 Mo4 O16'
_chemical_formula_sum            'Ba Cu0.22 Mg0.78 Mo4 Nd2 O16'
_chemical_name_systematic
;
Copper magnesium barium neodymium molybdenum oxide (0.2/0.8/1/2/4/16)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.899(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.351(1)
_cell_length_b                   12.891(2)
_cell_length_c                   19.39098(400)
_cell_volume                     1337.4
_refine_ls_R_factor_all          0.066
_cod_original_formula_sum        'Ba Cu.22 Mg.78 Mo4 Nd2 O16'
_cod_database_code               2002674
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,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
Cu1 Cu2+ 4 e 0.5 0.1924(1) 0.25 0.22 0 d
Mg1 Mg2+ 4 e 0.5 0.1924(1) 0.25 0.78 0 d
Mo1 Mo6+ 8 f 0.5074(1) 0.0591(1) 0.0932(1) 1. 0 d
Mo2 Mo6+ 8 f 0.9954(1) 0.2630(1) 0.1523(1) 1. 0 d
Ba1 Ba2+ 4 e 0. 0.0286(1) 0.75 1. 0 d
Nd1 Nd3+ 8 f 0.9988(1) 0.8529(1) 0.0336(1) 1. 0 d
O1 O2- 8 f 0.7473(3) 0.3560(2) 0.1391(1) 1. 0 d
O2 O2- 8 f 0.2552(3) 0.0182(2) 0.0374(1) 1. 0 d
O3 O2- 8 f 0.1517(3) 0.2421(1) 0.0711(1) 1. 0 d
O4 O2- 8 f 0.6460(3) 0.1707(1) 0.0496(1) 1. 0 d
O5 O2- 8 f 0.7304(3) 0.9618(2) 0.1058(1) 1. 0 d
O6 O2- 8 f 0.8679(4) 0.1468(2) 0.1808(1) 1. 0 d
O7 O2- 8 f 0.3767(3) 0.0874(1) 0.1716(1) 1. 0 d
O8 O2- 8 f 0.2204(4) 0.3084(1) 0.2117(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Mg2+ 2.000
Mo6+ 5.500
Ba2+ 2.000
Nd3+ 3.000
O2- -2.000
