data_global _chemical_name_mineral 'Keystoneite' loop_ _publ_author_name 'Missen O P' 'Back M E' 'Mills S J' 'Roberts A C' 'LePage Y' 'Pinch W W' 'Mandarino J A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 59 _journal_year 2021 _journal_page_first 355 _journal_page_last 364 _publ_section_title ; Crystal chemistry of zemannite-type structures: III. Keystoneite, the Ni2+-analogue of zemannite, and ferrotellurite discredited ; _database_code_amcsd 0020974 _chemical_compound_source 'Keystone mine, Boulder County, Colorado, USA' _chemical_formula_sum 'Te3 Ni1.25 Mg.79 Fe.47 Mn.1 O12.81 H7.62' _cell_length_a 9.3667 _cell_length_b 9.3667 _cell_length_c 7.6173 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 578.769 _exptl_crystal_density_diffrn 4.130 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+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 Te 0.45864 0.50074 0.42810 1.00000 0.03010 NiM1 0.66667 0.33333 0.61210 0.90000 0.02030 MgM1 0.66667 0.33333 0.61210 0.10000 0.02030 Fe3+M2 0.66667 0.33333 0.24450 0.47000 0.02860 NiM2 0.66667 0.33333 0.24450 0.32000 0.02860 Mn3+M2 0.66667 0.33333 0.24450 0.10000 0.02860 MgM2 0.66667 0.33333 0.24450 0.10000 0.02860 O1 0.66090 0.49900 0.42500 1.00000 0.02900 O2 0.14300 0.48800 0.60900 1.00000 0.04100 O3 0.85700 0.51900 -0.25200 1.00000 0.03500 MgM3 0.00000 0.00000 0.50200 0.59000 0.03600 NiM3 0.00000 0.00000 0.50200 0.03000 0.03600 Wat1 0.86600 0.80800 0.33800 0.73000 0.05500 Wat2 0.86000 0.80200 0.17700 0.54000 0.04100 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 Te 0.03420 0.03440 0.02270 0.01810 0.00330 0.00540 NiM1 0.02400 0.02400 0.01200 0.01220 0.00000 0.00000 MgM1 0.02400 0.02400 0.01200 0.01220 0.00000 0.00000 Fe3+M2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000 NiM2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000 Mn3+M2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000 MgM2 0.03400 0.03400 0.01700 0.01710 0.00000 0.00000 O1 0.03300 0.03500 0.02000 0.01700 0.01200 0.01400 O2 0.04700 0.05600 0.02700 0.03100 -0.02000 0.00800 O3 0.03800 0.02100 0.03000 0.00400 0.00700 -0.01700 MgM3 0.02700 0.02700 0.05600 0.01300 0.00000 0.00000 NiM3 0.02700 0.02700 0.05600 0.01300 0.00000 0.00000