#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002592.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_2002592
loop_
_publ_author_name
'Krueger, T F'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein Beitrag zur Kristallstruktur von Cu Sm Mo2 O8 und Cu Gd Mo2 O8
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              79
_journal_page_last               83
_journal_paper_doi               10.1002/zaac.19926170112
_journal_volume                  617
_journal_year                    1992
_chemical_formula_structural     'Cu Sm (Mo O4)2'
_chemical_formula_sum            'Cu Mo2 O8 Sm'
_chemical_name_systematic        'Copper(I) samarium bis(molybdate)'
_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                   10.302(3)
_cell_length_b                   9.796(5)
_cell_length_c                   14.697(6)
_cell_volume                     1483.2
_refine_ls_R_factor_all          0.063
_cod_database_code               2002592
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_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 0.2225(1) 0.0014(2) 0.4434(1) 1. 0 d
Mo2 Mo6+ 8 c 0.6046(1) 0.3289(2) 0.8467(1) 1. 0 d
Sm1 Sm3+ 8 c 0.4672(1) 0.2237(1) 0.6049(1) 1. 0 d
Cu1 Cu1+ 8 c 0.1820(3) 0.8062(3) 0.3070(2) 1. 0 d
O1 O2- 8 c 0.366(1) 0.088(2) 0.024(1) 1. 0 d
O2 O2- 8 c 0.616(2) 0.095(2) 0.127(1) 1. 0 d
O3 O2- 8 c 0.910(1) 0.007(2) 0.835(1) 1. 0 d
O4 O2- 8 c 0.182(1) 0.112(1) 0.873(1) 1. 0 d
O5 O2- 8 c 0.078(2) 0.209(2) 0.041(1) 1. 0 d
O6 O2- 8 c 0.737(1) 0.774(1) 0.819(1) 1. 0 d
O7 O2- 8 c 0.510(1) 0.754(1) 0.227(1) 1. 0 d
O8 O2- 8 c 0.172(1) 0.886(2) 0.998(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Sm3+ 3.000
Cu1+ 1.000
O2- -2.000
