data_global _chemical_name_mineral 'Bariopharmacoalumite' loop_ _publ_author_name 'Grey I E' 'Mumme W G' 'Price J R' 'Mills S J' 'Macrae C M' 'Favreau G' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 851 _journal_page_last 860 _publ_section_title ; BaCu ordering in bariopharmacoalumite-Q2a2b2c from Cap Garonne, France ; _database_code_amcsd 0020526 _chemical_compound_source 'South mine, Cap Garonne, France' _chemical_formula_sum 'Ba1.96 Cu.4 As11.34 Al16.66 O87.09 H61.38' _cell_length_a 15.405 _cell_length_b 15.405 _cell_length_c 15.553 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3690.945 _exptl_crystal_density_diffrn 2.743 _symmetry_space_group_name_H-M 'I -4 2 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,1/2-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 Ba1 0.00000 0.00000 0.25014 0.81200 0.01820 Ba2 0.25250 0.50000 0.00000 0.04200 0.06000 Ba3 0.25200 0.50000 0.50000 0.04200 0.06000 Cu 0.50000 0.00000 0.36370 0.10000 0.07300 As1 0.24522 0.24522 -0.00060 0.94500 0.02230 Al1 0.24522 0.24522 -0.00060 0.05500 0.02230 As2 0.00045 0.25021 0.25502 0.94500 0.02070 Al2 0.00045 0.25021 0.25502 0.05500 0.02070 Al3 0.32120 0.32120 0.31690 1.00000 0.01930 Al4 0.81870 0.32230 0.32030 1.00000 0.01920 Al5 0.81750 0.81750 0.32220 1.00000 0.01940 O1A 0.31790 0.31790 0.43580 1.00000 0.02900 O1B 0.80910 0.31900 0.43860 1.00000 0.02540 O1C 0.81040 0.81040 0.43990 1.00000 0.03100 O2A 0.31820 0.43990 0.30590 1.00000 0.02250 O2B 0.81460 0.44010 0.30940 1.00000 0.02900 O2C 0.31380 0.93860 0.31780 1.00000 0.02850 O2D 0.81440 0.93680 0.31650 1.00000 0.02710 O-H3A 0.19190 0.19190 0.19560 1.00000 0.01900 O-H3B 0.69460 0.19280 0.19250 1.00000 0.02110 O-H3C 0.69460 0.69460 0.18940 1.00000 0.02700 O4 0.50000 0.00000 0.25000 0.10000 0.07300 O5 0.50000 0.00000 0.50000 0.10000 0.07300 Wat1A 0.08470 0.08470 0.61330 1.00000 0.03400 Wat1B 0.58440 0.58440 0.61530 1.00000 0.03100 Wat1C 0.57890 0.13920 0.57210 0.54000 0.06900 Wat1D 0.57700 0.09000 0.61800 0.46000 0.06900 Wat2A 0.30770 0.50000 0.00000 0.81000 0.03020 Wat2B 0.30940 0.50000 0.50000 0.81000 0.03020 Wat3 0.00000 0.00000 0.00000 0.21000 0.06000 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 Ba1 0.01540 0.01540 0.02380 -0.00050 0.00000 0.00000 As1 0.02350 0.02350 0.01980 -0.01470 -0.00320 -0.00320 Al1 0.02350 0.02350 0.01980 -0.01470 -0.00320 -0.00320 As2 0.01480 0.02200 0.02510 0.00100 0.00030 -0.00040 Al2 0.01480 0.02200 0.02510 0.00100 0.00030 -0.00040 Al3 0.01750 0.01750 0.02300 -0.00100 0.00160 0.00160 Al4 0.01570 0.01390 0.02780 0.00070 -0.00050 -0.00110 Al5 0.01620 0.01620 0.02600 -0.00060 0.00360 0.00360 O1A 0.02900 0.02900 0.02900 -0.02000 0.00400 0.00400 O1B 0.02900 0.01900 0.02800 0.00600 0.00000 -0.00500 O1C 0.03500 0.03500 0.02300 -0.02400 0.00000 0.00000 O2A 0.02600 0.01800 0.02300 0.00100 -0.00200 0.00200 O2B 0.02900 0.02200 0.03600 0.00500 -0.00700 0.00000 O2C 0.03500 0.01900 0.03100 0.00500 -0.01300 0.00100 O2D 0.03200 0.01600 0.03400 0.00100 -0.00900 0.00200 O-H3A 0.01900 0.01900 0.01900 -0.00400 0.00300 0.00300 O-H3B 0.02100 0.01300 0.03000 -0.00400 -0.00100 -0.00100 O-H3C 0.02700 0.02700 0.02600 -0.00300 0.00300 0.00300