data_global _chemical_name_mineral 'Skorpionite' loop_ _publ_author_name 'Krause W' 'Effenberger H' 'Bernhardt H-J' 'Medenbach O' _journal_name_full 'European Journal of Mineralogy' _journal_volume 20 _journal_year 2008 _journal_page_first 271 _journal_page_last 280 _publ_section_title ; Skorpionite, Ca3Zn2(PO4)2CO3(OH)2*H2O, a new mineral from Namibia: description and crystal structure ; _database_code_amcsd 0007259 _chemical_compound_source 'near Rosh Pinah mine, Luderitz district, Karas region, Namibia, Africa' _chemical_formula_sum 'Zn2 Ca3 P2 C O14 H4' _cell_length_a 19.045 _cell_length_b 9.320 _cell_length_c 6.525 _cell_angle_alpha 90 _cell_angle_beta 92.73 _cell_angle_gamma 90 _cell_volume 1156.869 _exptl_crystal_density_diffrn 3.175 _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 Zn 0.17069 0.04391 0.41120 1.00000 0.01552 Ca1 0.00000 0.59791 0.25000 1.00000 0.01225 Ca2 0.16419 0.33537 0.12171 1.00000 0.01213 P 0.17804 0.66662 0.15062 1.00000 0.01057 C 0.00000 0.28180 0.25000 1.00000 0.01360 O1p 0.21612 0.76680 0.30300 1.00000 0.01600 O2p 0.22778 0.55013 0.06900 1.00000 0.01540 O3p 0.12142 0.58406 0.26290 1.00000 0.01480 O4p 0.14517 0.74825 -0.03520 1.00000 0.01500 O1c 0.00000 0.14635 0.25000 1.00000 0.02380 O2c 0.02937 0.35493 0.10680 1.00000 0.01570 O-h 0.13476 0.07351 0.12470 1.00000 0.01310 Ow1 0.00000 0.85000 0.20100 0.25000 0.03300 Ow2 0.01100 0.84800 0.21600 0.25000 0.03000 Hh 0.09280 0.08200 0.13400 1.00000 0.00200 Hw1 0.00000 0.92400 0.25000 1.00000 0.01800 Hw2 0.00200 0.85100 0.06600 0.50000 0.01800 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 Zn 0.01380 0.01906 0.01365 -0.00242 0.00023 0.00474 Ca1 0.01049 0.01400 0.01221 0.00000 0.00018 0.00000 Ca2 0.01232 0.01235 0.01180 0.00026 0.00120 0.00159 P 0.01002 0.01247 0.00924 -0.00065 0.00058 0.00006 C 0.01340 0.01370 0.01380 0.00000 0.00310 0.00000 O1p 0.01480 0.02120 0.01180 -0.00460 -0.00050 -0.00240 O2p 0.01250 0.01450 0.01950 0.00060 0.00280 -0.00100 O3p 0.01110 0.01880 0.01460 -0.00180 0.00200 0.00230 O4p 0.01750 0.01590 0.01150 -0.00020 -0.00190 0.00180 O1c 0.02090 0.01240 0.03900 0.00000 0.01090 0.00000 O2c 0.01610 0.01840 0.01280 -0.00230 0.00250 0.00170 O-h 0.01220 0.01520 0.01190 0.00130 0.00110 -0.00160 Ow1 0.06300 0.00800 0.02800 0.00500 -0.01100 -0.00800 Ow2 0.04600 0.02700 0.01600 0.00100 0.00900 0.00100