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 445 _chemical_formula_sum '(Mg.587 Fe.413) Ca9.095 P7 O28' _cell_length_a 10.33 _cell_length_b 10.33 _cell_length_c 37.103 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _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 0.0 0.0 0.0 0.587 2.0 Fe 0.0 0.0 0.0 0.413 2.0 Ca1 0.2794 0.1457 0.5664 1.0 2.0 Ca2 0.3871 0.1794 0.7687 1.0 2.0 Ca3 0.2887 0.1545 0.6737 1.0 2.0 Ca4 0.0 0.0 0.8125 0.095 0.019 P1 0.3166 0.1426 0.8652 1.0 2.0 P2 0.3501 0.157 0.9683 1.0 2.0 P3 0.0 0.0 0.7547 0.81 0.01 P4 0.0 0.0 0.7344 0.19 0.002 O1 0.2728 0.091 0.8261 1.0 2.0 O2 0.2456 0.2317 0.8788 1.0 2.0 O3 0.2729 0.0014 0.8874 1.0 2.0 O4 0.4889 0.2417 0.8698 1.0 2.0 O5 0.3991 0.0475 0.955 1.0 2.0 O6 0.4158 0.4034 0.9476 1.0 2.0 O7 0.1779 0.0783 0.9642 1.0 2.0 O8 0.4013 0.1951 0.008 1.0 2.0 O9 0.0 0.0 0.7982 0.81 0.038 O10 -0.0192 0.1309 0.7422 0.809 0.012 O11 0.0 0.0 0.6934 0.19 0.019 O12 -0.0001 0.1374 0.7499 0.191 0.012 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 0.0059 0.0059 0.008 0.003 0.0 0.0 Fe 0.0059 0.0059 0.008 0.003 0.0 0.0 Ca1 0.0091 0.0036 0.0105 0.0051 -0.0004 -0.0009 Ca2 0.0095 0.0075 0.0102 0.0042 -0.002 -0.0007 Ca3 0.0358 0.0176 0.0182 0.0206 -0.0119 -0.0086 P1 0.009 0.0079 0.009 0.0053 0.0006 -0.0001 P2 0.0067 0.0073 0.0076 0.0032 0.0006 0.0003 O1 0.023 0.022 0.0115 0.0138 0.0011 0.0009 O2 0.017 0.019 0.0194 0.0147 0.0027 0.0016 O3 0.011 0.006 0.0117 0.0023 -0.0026 0.0017 O4 0.007 0.008 0.0225 0.0032 -0.0008 0.0011 O5 0.011 0.016 0.0129 0.0095 -0.0012 0.0003 O6 0.012 0.008 0.0205 0.0022 0.003 0.0044 O7 0.006 0.01 0.0157 0.0034 0.0017 0.002 O8 0.023 0.016 0.0087 0.0122 -0.0015 0.0006