data_2240655_molecule_0
loop_
_publ_author_name
'Fortes, A. Dominic'
_publ_section_title
;
 Crystal structures of spinel-type Na~2~MoO~4~ and Na~2~WO~4~ revisited
 using neutron powder diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              592
_journal_page_last               596
_journal_volume                  71
_journal_year                    2015
_[local]_cod_src_chemical_formula_iupac 'Na2 Mo O4'
_[local]_cod_src_chemical_formula_structural 'Na2 Mo O4'
_[local]_cod_src_chemical_formula_sum 'Mo Na2 O4'
_[local]_cod_src_chemical_name_common 'sodium molybdate'
_[local]_cod_src_chemical_name_systematic
;
Disodium molybdenum(VI) oxide
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   9.10888(3)
_cell_length_b                   9.108879
_cell_length_c                   9.108879
_cell_measurement_temperature    298
_diffrn_ambient_temperature      298
_diffrn_radiation_type           neutron
_[local]_cod_src_pd_proc_ls_prof_R_factor 0.0368
_[local]_cod_src_pd_proc_ls_prof_wR_factor 0.0434
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'Mo Na2 O4'
_cod_data_source_file            cif_molecule_192.inp
_cod_data_source_block           2240655
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 227
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
O O 0.262710 0.262710 0.262710 0.01182 1.0
Mo Mo 0.375000 0.375000 0.375000 0.00740 1.0
Na Na 0.000000 0.000000 0.000000 0.01381 1.0
O_7_555 O 0.487290 0.262710 0.487290 0.01182 1.0
O_26_555 O 0.262710 0.487290 0.487290 0.01182 1.0
O_51_555 O 0.487290 0.487290 0.262710 0.01182 1.0
Na_169_555 Na 0.500000 0.500000 0.000000 0.01381 1.0
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
O O 1_555 1 x,y,z 555 0 0 0 32 6
Mo Mo 1_555 1 x,y,z 555 0 0 0 8 24
Na Na 1_555 1 x,y,z 555 0 0 0 16 12
O_7_555 O 7_555 7 -x+3/4,y,-z+3/4 555 0 0 0 32 6
O_26_555 O 26_555 26 y,-x+3/4,-z+3/4 555 0 0 0 32 6
O_51_555 O 51_555 51 -x+3/4,-y+3/4,z 555 0 0 0 32 6
Na_169_555 Na 169_555 169 -x+1/2,-y+1/2,-z 555 0 0 0 16 12
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
O z,x,y
O y,z,x
O y,x,z
O x,z,y
O z,y,x
Mo -x+3/4,y,-z+3/4
Mo z,x,y
Mo -z+3/4,x,-y+3/4
Mo y,z,x
Mo y,-x+3/4,-z+3/4
Mo y,x,z
Mo x,-z+3/4,-y+3/4
Mo x,z,y
Mo z,y,x
Mo -z+3/4,y,-x+3/4
Mo -x+3/4,-y+3/4,z
Mo x,-y+3/4,-z+3/4
Mo -z+3/4,-x+3/4,y
Mo z,-x+3/4,-y+3/4
Mo y,-z+3/4,-x+3/4
Mo -y+3/4,-z+3/4,x
Mo -y+3/4,z,-x+3/4
Mo -y+3/4,x,-z+3/4
Mo -y+3/4,-x+3/4,z
Mo -x+3/4,z,-y+3/4
Mo -x+3/4,-z+3/4,y
Mo z,-y+3/4,-x+3/4
Mo -z+3/4,-y+3/4,x
Na -y,-x,-z
Na z,x,y
Na -x,-z,-y
Na y,z,x
Na -z,-y,-x
Na -x,-y,-z
Na y,x,z
Na -z,-x,-y
Na x,z,y
Na -y,-z,-x
Na z,y,x
O_7_555 z,-x+3/4,-y+3/4
O_7_555 -y+3/4,-z+3/4,x
O_7_555 -y+3/4,-x+3/4,z
O_7_555 x,-z+3/4,-y+3/4
O_7_555 z,y,x
O_26_555 -y+3/4,z,-x+3/4
O_26_555 -z+3/4,-x+3/4,y
O_26_555 -y+3/4,-x+3/4,z
O_26_555 -z+3/4,y,-x+3/4
O_26_555 x,z,y
O_51_555 -z+3/4,x,-y+3/4
O_51_555 y,-z+3/4,-x+3/4
O_51_555 y,x,z
O_51_555 x,-z+3/4,-y+3/4
O_51_555 -z+3/4,y,-x+3/4
Na_169_555 -y,-x,-z
Na_169_555 z,x,y
Na_169_555 -x,-z,-y
Na_169_555 y,z,x
Na_169_555 -z,-y,-x
Na_169_555 -x,-y,-z
Na_169_555 y,x,z
Na_169_555 -z,-x,-y
Na_169_555 x,z,y
Na_169_555 -y,-z,-x
Na_169_555 z,y,x
