data_global _chemical_name_mineral 'Thadeuite' loop_ _publ_author_name 'Isaacs A M' 'Peacor D R' _journal_name_full 'American Mineralogist' _journal_volume 67 _journal_year 1982 _journal_page_first 120 _journal_page_last 125 _publ_section_title ; The crystal structure of thadeuite, Mg(Ca,Mn)(Mg,Fe,Mn)2(PO4)2(OH,F)2 ; _database_code_amcsd 0000859 _chemical_formula_sum 'P2 Mg2.18 Fe.58 Mn.29 Ca.95 O10 H2' _cell_length_a 6.412 _cell_length_b 13.563 _cell_length_c 8.545 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 743.124 _exptl_crystal_density_diffrn 3.248 _symmetry_space_group_name_H-M 'C 2 2 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,-z' '-x,-y,1/2+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_occupancy P 0.16180 0.33820 0.04590 1.00000 Mg1 0.00000 0.14600 0.25000 1.00000 Mg2 0.35410 0.38400 0.40430 0.59000 Fe2 0.35410 0.38400 0.40430 0.29000 Mn2 0.35410 0.38400 0.40430 0.12000 Mn3 0.50000 0.03610 0.25000 0.05000 Ca3 0.50000 0.03610 0.25000 0.95000 O1 0.11990 0.22810 0.06870 1.00000 O2 0.33280 0.37350 0.15850 1.00000 O3 0.27330 0.14310 0.37640 1.00000 O4 0.03470 0.39960 0.42240 1.00000 O-H 0.14890 0.03850 0.13220 1.00000 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 P 0.00521 0.01025 0.00888 0.00000 0.00083 0.00059 Mg1 0.00229 0.01025 0.00592 0.00000 0.00056 0.00000 Mg2 0.00583 0.01491 0.01036 0.00088 0.00028 0.00235 Fe2 0.00583 0.01491 0.01036 0.00088 0.00028 0.00235 Mn2 0.00583 0.01491 0.01036 0.00088 0.00028 0.00235 Mn3 0.00833 0.01118 0.01480 0.00000 0.00028 0.00000 Ca3 0.00833 0.01118 0.01480 0.00000 0.00028 0.00000 O1 0.01541 0.01212 0.01591 0.00088 0.00111 0.00059 O2 0.00708 0.02423 0.01517 -0.00176 -0.00222 -0.00352 O3 0.01166 0.02050 0.01036 0.00000 -0.00500 -0.00470 O4 0.01041 0.01491 0.01406 -0.00132 0.00056 0.00235 O-H 0.01312 0.01398 0.01147 0.00220 0.00083 0.00294