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#$Date: 2016-02-18 15:37:37 +0000 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000500.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_1000500
loop_
_publ_author_name
'Goutenoire, F'
'Retoux, R'
'Suard, E'
'Lacorre, P'
_publ_section_title
;
Ab initio determination of the novel perovskite-related structure of
La7 Mo7 O30 from powder diffraction
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              228
_journal_page_last               235
_journal_paper_doi               10.1006/jssc.1998.8070
_journal_volume                  142
_journal_year                    1999
_chemical_formula_structural     'La7 Mo7 O30'
_chemical_formula_sum            'La7 Mo7 O30'
_chemical_name_systematic        'Lanthanum molybdenum oxide (7/7/30)'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.0051(2)
_cell_length_b                   17.0051(2)
_cell_length_c                   6.8607(1)
_cell_volume                     1718.1
_refine_ls_R_factor_all          0.0418
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_database_code               1000500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-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
La1 La3+ 3 a 0. 0. 0. 1. 0 d
Mo1 Mo6+ 3 b 0. 0. 0.5 1. 0 d
La2 La3+ 18 f 0.7803(1) -0.00176(2) 0.3345(4) 1. 0 d
Mo2 Mo6+ 18 f 0.1992(1) 0.0118(2) 0.1666(4) 1. 0 d
O1 O2- 18 f 0.2423(2) 0.0989(2) 0.3573(4) 1. 0 d
O2 O2- 18 f 0.2931(1) 0.0454(2) -0.0006(5) 1. 0 d
O3 O2- 18 f 0.1719(2) 0.1153(2) 0.0404(4) 1. 0 d
O4 O2- 18 f 0.2060(2) -0.0716(2) 0.3094(4) 1. 0 d
O5 O2- 18 f 0.0344(2) 0.1043(2) 0.3205(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo6+ 5.571
O2- -2.000