data_global _chemical_name_mineral 'Vergasovaite' loop_ _publ_author_name 'Berlepsch P' 'Armbruster T' 'Brugger J' 'Bykova E Y' 'Kartashov P M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 11 _journal_year 1999 _journal_page_first 101 _journal_page_last 110 _publ_section_title ; The crystal structure of vergasovaite Cu3O[(Mo,S)O4SO4], and its relation to synthetic Cu3O[MoO4]2 ; _database_code_amcsd 0006764 _chemical_formula_sum 'Cu3 Mo.742 S1.258 O9' _cell_length_a 7.421 _cell_length_b 6.754 _cell_length_c 13.624 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 682.854 _exptl_crystal_density_diffrn 4.340 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-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 Cu1 0.00000 0.00000 0.50000 1.00000 0.02052 Cu2 0.83670 -0.25000 0.34104 1.00000 0.02875 Cu3 0.67310 -0.25000 0.55569 1.00000 0.02900 Mo1 0.74740 0.25000 0.31217 0.74200 0.01938 S1 0.74740 0.25000 0.31217 0.25800 0.01938 S2 0.33550 -0.25000 0.39800 1.00000 0.02495 O1 0.89200 -0.25000 0.47940 1.00000 0.01874 O2 0.77380 -0.25000 0.20330 1.00000 0.05573 O3 0.53360 -0.25000 0.40750 1.00000 0.05066 O4 0.26250 -0.07270 0.44700 1.00000 0.03331 O5 0.86650 0.04050 0.34660 1.00000 0.03318 O6 0.70310 0.25000 0.19150 1.00000 0.04686 O7 0.54560 0.25000 0.37380 1.00000 0.04306 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 Cu1 0.01290 0.01610 0.01950 -0.00060 -0.00060 -0.00130 Cu2 0.03200 0.02190 0.01420 0.00000 -0.00230 0.00000 Cu3 0.02120 0.01990 0.02760 0.00000 0.00960 0.00000 Mo1 0.01300 0.01570 0.01720 0.00000 -0.00050 0.00000 S1 0.01300 0.01570 0.01720 0.00000 -0.00050 0.00000 S2 0.01760 0.02080 0.02060 0.00000 0.00190 0.00000 O1 0.01600 0.01600 0.01300 0.00000 0.00400 0.00000 O2 0.07500 0.03500 0.02300 0.00000 0.00000 0.00000 O3 0.01900 0.03700 0.06300 0.00000 0.01400 0.00000 O4 0.02100 0.03000 0.02800 -0.00400 0.00200 0.00100 O5 0.02800 0.02600 0.02500 0.00300 -0.00100 -0.00700 O6 0.03600 0.02700 0.04900 0.00000 -0.00600 0.00000 O7 0.02900 0.03800 0.03700 0.00000 0.01400 0.00000