#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002765.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_2002765
loop_
_publ_author_name
'Sedello, O'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Kristallstruktur von (Cu, Mn)3.66 Mo3 O12
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              447
_journal_page_last               449
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     '(Cu2.86 Mn0.8) Mo3 O12'
_chemical_formula_sum            'Cu2.86 Mn0.8 Mo3 O12'
_chemical_name_systematic
;
Copper manganese molybdenum oxide (2.9/0.8/3/12)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1541(9)
_cell_length_b                   10.7876(12)
_cell_length_c                   18.114(3)
_cell_volume                     1007.1
_refine_ls_R_factor_all          0.1671
_cod_original_formula_sum        'Cu2.86 Mn.8 Mo3 O12'
_cod_database_code               2002765
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,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
Mo1 Mo6+ 4 c 0.7276(1) 0.25 0.5572(1) 1. 0 d
Mo2 Mo6+ 8 d 0.7711(1) 0.4712(1) 0.3436(1) 1. 0 d
Cu1 Cu2+ 4 c 0.2345(4) 0.25 0.3005(1) 0.5 0 d
Mn1 Mn2+ 4 c 0.2700(4) 0.25 0.3155(1) 0.5 0 d
Cu2 Cu2+ 8 d 0.2516(1) 0.4189(1) 0.4707(1) 1. 0 d
Cu3 Cu2+ 4 c 0.3581(5) 0.25 0.7518(2) 0.36(3) 0 d
Mn2 Mn2+ 4 c 0.4483(6) 0.25 0.7496(2) 0.30(4) 0 d
O1 O2- 8 d 0.8515(6) 0.6082(3) 0.2973(2) 1. 0 d
O2 O2- 4 c 0.6429(9) 0.25 0.6498(3) 1. 0 d
O3 O2- 8 d 0.5811(6) 0.5067(3) 0.4236(2) 1. 0 d
O4 O2- 4 c 0.4524(8) 0.25 0.4961(3) 1. 0 d
O5 O2- 8 d 0.9218(6) 0.1178(3) 0.5384(2) 1. 0 d
O6 O2- 8 d 0.0521(6) 0.3863(3) 0.3727(2) 1. 0 d
O7 O2- 8 d 0.5711(6) 0.3765(3) 0.2885(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Cu2+ 1.530
Mn2+ 2.000
O2- -2.000
