data_global _chemical_name_mineral 'Barlowite' loop_ _publ_author_name 'Elliott P' 'Cooper M A' 'Pring A' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 1755 _journal_page_last 1762 _publ_section_title ; Barlowite, Cu4FBr(OH)6, a new mineral isostructural with claringbullite: description and crystal structure ; _database_code_amcsd 0020634 _chemical_compound_source 'Great Australia mine, Cloncurry, Queensland, Australia' _chemical_formula_sum 'Cu3.99 Br.95 Cl.09 F O5.85 H5.85' _cell_length_a 6.6786 _cell_length_b 6.6786 _cell_length_c 9.2744 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 358.251 _exptl_crystal_density_diffrn 4.182 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-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 0.50000 0.00000 0.00000 1.00000 0.01449 Cu2 0.37107 0.74210 0.75000 0.33000 0.01230 Br 0.66667 0.33333 0.75000 0.95000 0.01840 Cl 0.66667 0.33333 0.75000 0.09000 0.01840 F 0.00000 0.00000 0.75000 1.00000 0.02500 O 0.20189 0.79811 0.90797 0.97500 0.01250 H 0.12250 0.87750 0.87100 0.97500 0.04400 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 0.01064 0.01000 0.02260 0.00498 -0.00191 -0.00382 Cu2 0.01130 0.01790 0.00980 0.00900 0.00000 0.00000 Br 0.02010 0.02010 0.01510 0.01003 0.00000 0.00000 Cl 0.02010 0.02010 0.01510 0.01003 0.00000 0.00000 F 0.02120 0.02120 0.03300 0.01060 0.00000 0.00000 O 0.01080 0.01080 0.01590 0.00540 -0.00090 0.00090