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#$Date: 2017-09-02 22:26:58 +0100 (Sat, 02 Sep 2017) $
#$Revision: 200131 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002707.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_2002707
loop_
_publ_author_name
'M\"uller-Buschbaum, Hk.'
'Sedello, O.'
_publ_section_title
;
 Die Kristallstrukturen von \a-CuGdW~2~O~8~ und CuNdMo~2~O~8~
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              237
_journal_page_last               241
_journal_paper_doi               10.1016/0925-8388(94)90097-3
_journal_volume                  204
_journal_year                    1994
_chemical_formula_structural     'Cu Nd (Mo2 O8)'
_chemical_formula_sum            'Cu Mo2 Nd O8'
_chemical_name_systematic        'Copper(I) neodymium dimolybdate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3590(29)
_cell_length_b                   9.8432(32)
_cell_length_c                   14.7602(8)
_cell_volume                     1505.0
_refine_ls_R_factor_all          0.081
_cod_database_code               2002707
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mo1 0.0044(9) 0.0012(10) -0.0007(9) 0.0065(9) -0.0002(10) 0.0099(9)
Mo2 0.0045(9) 0.0007(10) -0.0009(10) 0.0086(11) -0.0031(10) 0.010(1)
Nd1 0.0025(5) -0.0011(7) -0.0011(7) 0.0052(5) 0.0004(7) 0.0093(5)
Cu1 0.0084(13) -0.0033(14) -0.0027(13) 0.0237(16) -0.0074(15) 0.0222(15)
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+ 8 c 0.2236(2) 0.0007(3) 0.4429(2) 1. 0 d
Mo2 Mo6+ 8 c 0.6042(3) 0.3281(3) 0.8466(2) 1. 0 d
Nd1 Nd3+ 8 c 0.4667(2) 0.2243(2) 0.6047(1) 1. 0 d
Cu1 Cu1+ 8 c 0.1813(4) 0.8047(4) 0.3074(3) 1. 0 d
O1 O2- 8 c 0.363(2) 0.085(2) 0.023(1) 1. 0 d
O2 O2- 8 c 0.622(2) 0.099(2) 0.126(1) 1. 0 d
O3 O2- 8 c 0.909(2) 0.004(2) 0.833(2) 1. 0 d
O4 O2- 8 c 0.183(1) 0.111(2) 0.872(1) 1. 0 d
O5 O2- 8 c 0.074(2) 0.216(2) 0.044(1) 1. 0 d
O6 O2- 8 c 0.735(2) 0.777(2) 0.814(1) 1. 0 d
O7 O2- 8 c 0.508(1) 0.754(2) 0.231(1) 1. 0 d
O8 O2- 8 c 0.170(2) 0.889(2) 0.996(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Nd3+ 3.000
Cu1+ 1.000
O2- -2.000