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 0020249 _chemical_compound_source 'Mibladen, Morocco' _chemical_formula_sum 'Pb4.51 V2.976 P.012 O12 Cl.915' _cell_length_a 10.3217 _cell_length_b 10.3217 _cell_length_c 7.3407 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 677.284 _exptl_crystal_density_diffrn 6.428 _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 0.00784 0.90200 0.01700 Pb2 0.25502 0.01233 0.25000 0.90200 0.01900 V 0.40944 0.38385 0.25000 0.99200 0.01000 P 0.40944 0.38385 0.25000 0.00400 0.01000 O1 0.33090 0.49700 0.25000 1.00000 0.01700 O2 0.60200 0.48590 0.25000 1.00000 0.02500 O3 0.35900 0.27000 0.06630 1.00000 0.02900 Cl 0.00000 0.00000 0.00000 0.91500 0.02000 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 0.01949 0.01949 0.01225 0.00974 0.00000 0.00000 Pb2 0.01284 0.01799 0.02613 0.00759 0.00000 0.00000 V 0.01051 0.01019 0.01004 0.00557 0.00000 0.00000 P 0.01051 0.01019 0.01004 0.00557 0.00000 0.00000 O1 0.01970 0.01616 0.02228 0.01520 0.00000 0.00000 O2 0.00792 0.01689 0.04531 0.00217 0.00000 0.00000 O3 0.04011 0.03595 0.02287 0.02781 -0.02179 -0.01738 Cl 0.02111 0.02111 0.01890 0.01055 0.00000 0.00000