#------------------------------------------------------------------------------ #$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $ #$Revision: 292100 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017754.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9017754 loop_ _publ_author_name 'Rieck, B.' 'Giester, G.' 'Lengauer, C. L.' 'Chanmuang, N. C.' 'Topa, D.' _publ_section_title ; Stergiouite, CaZn2(AsO4)2*4H2O - a new mineral from the Lavrion Mining District, Greece ; _journal_name_full 'Mineralogy and Petrology' _journal_page_first 319 _journal_page_last 327 _journal_volume 114 _journal_year 2020 _chemical_compound_source 'Lavrion Mining District, Greece' _chemical_formula_sum 'As2 Ca H8 O12 Zn2' _chemical_name_mineral Stergiouite _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 91.77 _cell_angle_gamma 90 _cell_length_a 9.416 _cell_length_b 5.300 _cell_length_c 10.893 _cell_formula_units_Z 2 _cell_volume 543.354 _database_code_amcsd 0020940 _exptl_crystal_density_diffrn 3.183 _cod_data_source_file inputs/fixed/downloads/18/18717.cif _cod_data_source_block 18717 _cod_original_formula_sum 'Ca Zn2 As2 O12 H8' _cod_database_code 9017754 loop_ _space_group_symop_operation_xyz x,y,z x,-y,1/2+z 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 Ca 0.02080 0.01470 0.01410 0.00260 0.00380 -0.00060 Zn1 0.01600 0.01170 0.01200 -0.00020 0.00070 -0.00060 Zn2 0.01500 0.01480 0.01020 0.00110 0.00010 0.00000 As1 0.01220 0.01000 0.01020 -0.00050 -0.00060 -0.00010 As2 0.00730 0.01150 0.00960 0.00080 -0.00020 0.00030 O1 0.02900 0.00500 0.02700 -0.00700 -0.00900 0.00400 O3 0.01800 0.01200 0.02200 0.00000 0.00800 -0.00300 O2 0.02000 0.02500 0.01700 -0.00900 0.00300 -0.00600 O4 0.02100 0.01100 0.01400 0.00300 -0.00400 0.00000 O5 0.00600 0.02400 0.01700 0.00300 -0.00100 -0.00100 O6 0.02100 0.01000 0.05800 0.00200 -0.01300 -0.00300 O7 0.02300 0.03100 0.01100 0.00500 0.00700 0.00700 O8 0.02000 0.01400 0.01200 -0.00600 -0.00700 0.00200 O9 0.03100 0.04000 0.03500 0.00500 -0.01800 -0.00900 O10 0.03600 0.02600 0.02200 -0.01100 -0.00200 0.00500 O11 0.03100 0.03300 0.03300 -0.00500 -0.00900 0.00000 O12 0.03100 0.03000 0.02000 -0.01100 -0.00800 0.00500 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.00000 0.24250 0.50000 0.01640 Zn1 0.50429 0.55180 0.40479 0.01320 Zn2 0.50640 0.04520 0.60811 0.01340 As1 0.32140 0.03317 0.34731 0.01080 As2 0.69007 0.52358 0.66383 0.00950 O1 0.36130 0.33900 0.33620 0.02040 O3 0.14950 -0.00180 0.38010 0.01730 O2 0.35330 -0.11800 0.21610 0.02060 O4 0.42810 -0.11330 0.45670 0.01560 O5 0.85910 0.48310 0.62940 0.01560 O6 0.65660 0.83360 0.67200 0.02970 O7 0.66190 0.38490 0.79880 0.02170 O8 0.57700 0.38620 0.55870 0.01540 O9 0.19110 0.46000 0.59110 0.03600 H9a 0.25400 0.40000 0.64800 0.05300 H9b 0.17400 0.62400 0.60800 0.05300 O10 0.01690 -0.07670 0.64530 0.02810 H10a 0.05300 -0.05000 0.72200 0.04200 H10b -0.03000 -0.22600 0.64900 0.04200 O11 -0.18980 0.03420 0.39710 0.03260 H11a -0.22200 -0.12400 0.39900 0.04900 H11b -0.24200 0.10900 0.33600 0.04900 O12 0.00180 0.56230 0.35750 0.02730 H12a -0.02800 0.54400 0.27900 0.04100 H12b 0.06100 0.69900 0.35600 0.04100 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0020940