data_global _chemical_name_mineral 'Vanadinite' loop_ _publ_author_name 'Okudera H' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1573 _journal_page_last 1579 _publ_section_title ; Relationships among channel typology and atomic displacements in the structures of Pb5(BO4)3Cl with B = P (pyromorphite), V (vanadinite), and As (mimetite) ; _database_code_amcsd 0020248 _chemical_compound_source 'Mibladen, Morocco' _chemical_formula_sum 'Pb4.51 V2.976 P.012 O12 Cl.915' _cell_length_a 10.3231 _cell_length_b 10.3231 _cell_length_c 7.3399 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 677.394 _exptl_crystal_density_diffrn 6.427 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Pb1 0.33333 0.66667 0.00770 0.90200 0.01500 Pb2 0.25496 0.01228 0.25000 0.90200 0.01700 V 0.40938 0.38370 0.25000 0.99200 0.00800 P 0.40938 0.38370 0.25000 0.00400 0.00800 O1 0.33450 0.49910 0.25000 1.00000 0.01900 O2 0.60130 0.48620 0.25000 1.00000 0.02400 O3 0.36000 0.26980 0.06420 1.00000 0.02700 Cl 0.00000 0.00000 0.00000 0.91500 0.01800 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 Pb1 0.01835 0.01835 0.00877 0.00918 0.00000 0.00000 Pb2 0.01189 0.01629 0.02196 0.00693 0.00000 0.00000 V 0.01032 0.00790 0.00717 0.00514 0.00000 0.00000 P 0.01032 0.00790 0.00717 0.00514 0.00000 0.00000 O1 0.03298 0.02392 0.01010 0.02160 0.00000 0.00000 O2 0.00918 0.01842 0.03349 -0.00069 0.00000 0.00000 O3 0.03702 0.03546 0.02095 0.02671 -0.01780 -0.01376 Cl 0.01908 0.01908 0.01655 0.00954 0.00000 0.00000