data_global _chemical_name_mineral 'Calcioferrite' loop_ _publ_author_name 'Lafuente B' 'Downs R T' 'Yang H and Jenkins R A' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 70 _journal_year 2014 _journal_page_first 116 _journal_page_last 117 _publ_section_title ; Calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4*12H2O ; _database_code_amcsd 0020012 _chemical_compound_source 'Moculta quarry, Angaston, Australia' _chemical_formula_sum 'Ca1.97 Sr.03 Mg.5 Fe1.465 Al.534 P3 O20 H14' _cell_length_a 10.1936 _cell_length_b 24.1959 _cell_length_c 6.3218 _cell_angle_alpha 90 _cell_angle_beta 91.161 _cell_angle_gamma 90 _cell_volume 1558.910 _exptl_crystal_density_diffrn 2.629 _symmetry_space_group_name_H-M 'C 1 2/c 1' 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,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Ca1 0.00000 0.06262 0.25000 0.97000 0.01378 Sr1 0.00000 0.06262 0.25000 0.03000 0.01378 Ca2 0.00000 0.33191 0.25000 1.00000 0.01546 Mg 0.00000 0.47193 0.25000 0.50000 0.01301 Fe1 0.25000 0.25000 0.00000 0.65100 0.00757 Al1 0.25000 0.25000 0.00000 0.34900 0.00757 Fe2 0.00000 0.16865 -0.25000 0.81400 0.00762 Al2 0.00000 0.16865 -0.25000 0.18500 0.00762 P1 0.50000 0.30208 -0.25000 1.00000 0.01145 P2 0.26354 0.11351 0.96145 1.00000 0.01383 O1 0.61355 0.26286 0.70741 1.00000 0.01975 O2 0.47000 0.34019 0.56247 1.00000 0.01642 O3 0.31304 0.17285 0.00510 1.00000 0.01891 O4 0.37823 0.08573 0.85462 1.00000 0.02014 O5 0.14385 0.11435 0.80555 1.00000 0.01919 O6 0.22342 0.08585 0.16495 1.00000 0.02842 O-h 0.36753 0.27149 0.23426 1.00000 0.01734 OW1 0.15977 0.32890 0.52251 1.00000 0.03140 OW2 0.11195 0.02555 0.57697 1.00000 0.02290 Wat3A 0.11636 0.46651 0.60754 0.50000 0.02808 Wat3B 0.11928 0.47925 0.53196 0.50000 0.01990 H11 0.17798 0.34235 0.62021 1.00000 0.03000 H12 0.21305 0.31142 0.48304 1.00000 0.03000 H21 0.12256 0.05814 0.67317 1.00000 0.03000 H22 0.19146 0.01559 0.55282 1.00000 0.03000 H1 0.37163 0.24959 0.30337 1.00000 0.03000 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 Ca1 0.01771 0.01033 0.01325 0.00000 -0.00077 0.00000 Sr1 0.01771 0.01033 0.01325 0.00000 -0.00077 0.00000 Ca2 0.01492 0.01555 0.01596 0.00000 0.00100 0.00000 Mg 0.01147 0.00838 0.01918 0.00000 0.00001 0.00000 Fe1 0.00809 0.00429 0.01035 -0.00082 0.00064 -0.00026 Al1 0.00809 0.00429 0.01035 -0.00082 0.00064 -0.00026 Fe2 0.00876 0.00546 0.00867 0.00000 0.00106 0.00000 Al2 0.00876 0.00546 0.00867 0.00000 0.00106 0.00000 P1 0.01288 0.01022 0.01132 0.00000 0.00190 0.00000 P2 0.01602 0.00925 0.01639 0.00181 0.00494 0.00281 O1 0.02226 0.01756 0.01976 0.00620 0.00828 0.00305 O2 0.02197 0.01472 0.01265 0.00195 0.00223 0.00008 O3 0.02039 0.01290 0.02329 0.00274 -0.00308 -0.00330 O4 0.01962 0.01523 0.02581 0.00556 0.00685 0.00190 O5 0.01600 0.01318 0.02824 0.00308 -0.00339 -0.00359 O6 0.03240 0.02732 0.02607 0.00482 0.01376 0.01184 O-h 0.01971 0.01154 0.02063 -0.00401 -0.00338 0.00478 OW1 0.02986 0.04148 0.02262 -0.00337 -0.00551 0.00396 OW2 0.02208 0.01941 0.02711 -0.00273 -0.00220 -0.00482 Wat3A 0.03967 0.01842 0.02587 0.00872 -0.00617 -0.00463 Wat3B 0.01844 0.01498 0.02595 0.00500 -0.00793 -0.00001