data_global _amcsd_formula_title 'PrMo6O12' loop_ _publ_author_name 'Barrier N' 'Tortelier J' 'Gougeon P' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 57 _journal_year 2001 _journal_page_first i3 _journal_page_last i5 _publ_section_title ; A new reduced molybdenum oxide with a hollandite-type structure, PrMo6O12 ; _database_code_amcsd 0010350 _chemical_formula_sum 'Pr Mo6 O12' _cell_length_a 9.9147 _cell_length_b 9.9147 _cell_length_c 8.6508 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 850.385 _exptl_crystal_density_diffrn 7.096 _symmetry_space_group_name_H-M 'I 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pr 0.00000 0.00000 -0.20745 0.00788 Mo1 0.34033 -0.81670 -0.34174 0.00648 Mo2 0.33255 -0.81617 0.00000 0.00494 O1 0.45680 -0.17060 -0.33240 0.00660 O2 0.17220 -0.13050 -0.33290 0.00840 O3 0.46310 -0.16260 0.00000 0.00620 O4 0.12290 0.16020 0.00000 0.00650 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pr 0.00901 0.00901 0.00562 0.00000 0.00000 0.00000 Mo1 0.00547 0.00510 0.00887 -0.00143 -0.00238 0.00218 Mo2 0.00505 0.00513 0.00464 0.00037 0.00000 0.00000 O1 0.00430 0.00960 0.00580 -0.00060 -0.00020 -0.00060 O2 0.00850 0.01030 0.00620 -0.00240 0.00050 -0.00160 O3 0.00600 0.00760 0.00520 -0.00100 0.00000 0.00000 O4 0.00660 0.00800 0.00500 0.00000 0.00000 0.00000