data_global _chemical_name_mineral 'Whitlockite' loop_ _publ_author_name 'Calvo C' 'Gopal R' _journal_name_full 'American Mineralogist' _journal_volume 60 _journal_year 1975 _journal_page_first 120 _journal_page_last 133 _publ_section_title ; The crystal structure of whitlockite from the Palermo quarry ; _database_code_amcsd 0000445 _chemical_formula_sum '(Mg.587 Fe.413) Ca9.095 P7 O28' _cell_length_a 10.330 _cell_length_b 10.330 _cell_length_c 37.103 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3428.785 _exptl_crystal_density_diffrn 3.099 _symmetry_space_group_name_H-M 'R 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+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 Mg 0.00000 0.00000 0.00000 0.58700 ? Fe 0.00000 0.00000 0.00000 0.41300 ? Ca1 0.27940 0.14570 0.56640 1.00000 ? Ca2 0.38710 0.17940 0.76870 1.00000 ? Ca3 0.28870 0.15450 0.67370 1.00000 ? Ca4 0.00000 0.00000 0.81250 0.09500 0.01900 P1 0.31660 0.14260 0.86520 1.00000 ? P2 0.35010 0.15700 0.96830 1.00000 ? P3 0.00000 0.00000 0.75470 0.81000 0.01000 P4 0.00000 0.00000 0.73440 0.19000 0.00200 O1 0.27280 0.09100 0.82610 1.00000 ? O2 0.24560 0.23170 0.87880 1.00000 ? O3 0.27290 0.00140 0.88740 1.00000 ? O4 0.48890 0.24170 0.86980 1.00000 ? O5 0.39910 0.04750 0.95500 1.00000 ? O6 0.41580 0.40340 0.94760 1.00000 ? O7 0.17790 0.07830 0.96420 1.00000 ? O8 0.40130 0.19510 0.00800 1.00000 ? O9 0.00000 0.00000 0.79820 0.81000 0.03800 O10 -0.01920 0.13090 0.74220 0.80900 0.01200 O11 0.00000 0.00000 0.69340 0.19000 0.01900 O12 -0.00010 0.13740 0.74990 0.19100 0.01200 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 Mg 0.00590 0.00590 0.00800 0.00300 0.00000 0.00000 Fe 0.00590 0.00590 0.00800 0.00300 0.00000 0.00000 Ca1 0.00910 0.00360 0.01050 0.00510 -0.00040 -0.00090 Ca2 0.00950 0.00750 0.01020 0.00420 -0.00200 -0.00070 Ca3 0.03580 0.01760 0.01820 0.02060 -0.01190 -0.00860 P1 0.00900 0.00790 0.00900 0.00530 0.00060 -0.00010 P2 0.00670 0.00730 0.00760 0.00320 0.00060 0.00030 O1 0.02300 0.02200 0.01150 0.01380 0.00110 0.00090 O2 0.01700 0.01900 0.01940 0.01470 0.00270 0.00160 O3 0.01100 0.00600 0.01170 0.00230 -0.00260 0.00170 O4 0.00700 0.00800 0.02250 0.00320 -0.00080 0.00110 O5 0.01100 0.01600 0.01290 0.00950 -0.00120 0.00030 O6 0.01200 0.00800 0.02050 0.00220 0.00300 0.00440 O7 0.00600 0.01000 0.01570 0.00340 0.00170 0.00200 O8 0.02300 0.01600 0.00870 0.01220 -0.00150 0.00060