data_global _chemical_name_mineral 'Liebenbergite' loop_ _publ_author_name 'Bostrom D' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 965 _journal_page_last 972 _publ_section_title ; Single-crystal X-ray diffraction studies of synthetic Ni-Mg olivine solid solutions Sample: XNi2+ = .69 ; _database_code_amcsd 0001122 _chemical_formula_sum '(Mg.62 Ni1.38) Si O4' _cell_length_a 4.7352 _cell_length_b 10.1612 _cell_length_c 5.9317 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 285.406 _exptl_crystal_density_diffrn 4.379 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg1 0.00000 0.00000 0.00000 0.10200 Ni1 0.00000 0.00000 0.00000 0.89800 Mg2 0.99120 0.27440 0.25000 0.51800 Ni2 0.99120 0.27440 0.25000 0.48200 Si 0.42630 0.09380 0.25000 1.00000 O1 0.76750 0.09310 0.25000 1.00000 O2 0.21900 0.44520 0.25000 1.00000 O3 0.27500 0.16270 0.03130 1.00000 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 Mg1 0.03056 0.05545 0.04438 -0.00073 -0.00441 -0.00763 Ni1 0.03056 0.05545 0.04438 -0.00073 -0.00441 -0.00763 Mg2 0.03771 0.04446 0.05490 0.00171 0.00000 0.00000 Ni2 0.03771 0.04446 0.05490 0.00171 0.00000 0.00000 Si 0.02499 0.04760 0.04278 0.00073 0.00000 0.00000 O1 0.03419 0.06225 0.05134 0.00195 0.00000 0.00000 O2 0.04226 0.05074 0.06292 -0.00317 0.00000 0.00000 O3 0.04385 0.06486 0.05757 0.00122 -0.00270 0.01252