# generated using pymatgen data_SiNiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.02551537 _cell_length_b 10.02551537 _cell_length_c 10.02551537 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiNiO4 _chemical_formula_sum 'Si12 Ni12 O48' _cell_volume 775.70792994 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.12500000 0.87500000 0.25000000 1.0 Si Si1 1 0.25000000 0.12500000 0.87500000 1.0 Si Si2 1 0.75000000 0.37500000 0.62500000 1.0 Si Si3 1 0.62500000 0.37500000 0.25000000 1.0 Si Si4 1 0.62500000 0.75000000 0.37500000 1.0 Si Si5 1 0.37500000 0.62500000 0.75000000 1.0 Si Si6 1 0.12500000 0.75000000 0.87500000 1.0 Si Si7 1 0.75000000 0.87500000 0.12500000 1.0 Si Si8 1 0.87500000 0.25000000 0.12500000 1.0 Si Si9 1 0.37500000 0.25000000 0.62500000 1.0 Si Si10 1 0.25000000 0.62500000 0.37500000 1.0 Si Si11 1 0.87500000 0.12500000 0.75000000 1.0 Ni Ni12 1 0.87500000 0.62500000 0.25000000 1.0 Ni Ni13 1 0.62500000 0.25000000 0.87500000 1.0 Ni Ni14 1 0.87500000 0.75000000 0.62500000 1.0 Ni Ni15 1 0.75000000 0.62500000 0.87500000 1.0 Ni Ni16 1 0.25000000 0.87500000 0.62500000 1.0 Ni Ni17 1 0.62500000 0.87500000 0.75000000 1.0 Ni Ni18 1 0.12500000 0.37500000 0.75000000 1.0 Ni Ni19 1 0.37500000 0.75000000 0.12500000 1.0 Ni Ni20 1 0.12500000 0.25000000 0.37500000 1.0 Ni Ni21 1 0.25000000 0.37500000 0.12500000 1.0 Ni Ni22 1 0.75000000 0.12500000 0.37500000 1.0 Ni Ni23 1 0.37500000 0.12500000 0.25000000 1.0 O O24 1 0.46706800 0.36873000 0.27081300 1.0 O O25 1 0.30374500 0.90166200 0.03293200 1.0 O O26 1 0.59833800 0.90208300 0.13127000 1.0 O O27 1 0.59791700 0.19625500 0.22918700 1.0 O O28 1 0.13127000 0.03293200 0.22918700 1.0 O O29 1 0.19625500 0.22918700 0.59791700 1.0 O O30 1 0.19625500 0.46706800 0.59833800 1.0 O O31 1 0.22918700 0.59791700 0.19625500 1.0 O O32 1 0.36873000 0.59791700 0.90166200 1.0 O O33 1 0.90208300 0.27081300 0.30374500 1.0 O O34 1 0.27081300 0.30374500 0.90208300 1.0 O O35 1 0.22918700 0.13127000 0.03293200 1.0 O O36 1 0.46706800 0.59833800 0.19625500 1.0 O O37 1 0.90166200 0.36873000 0.59791700 1.0 O O38 1 0.03293200 0.22918700 0.13127000 1.0 O O39 1 0.59833800 0.19625500 0.46706800 1.0 O O40 1 0.59791700 0.90166200 0.36873000 1.0 O O41 1 0.03293200 0.30374500 0.90166200 1.0 O O42 1 0.90208300 0.13127000 0.59833800 1.0 O O43 1 0.63127000 0.40208300 0.09833800 1.0 O O44 1 0.36873000 0.27081300 0.46706800 1.0 O O45 1 0.27081300 0.46706800 0.36873000 1.0 O O46 1 0.90166200 0.03293200 0.30374500 1.0 O O47 1 0.30374500 0.90208300 0.27081300 1.0 O O48 1 0.53293200 0.63127000 0.72918700 1.0 O O49 1 0.69625500 0.09833800 0.96706800 1.0 O O50 1 0.40166200 0.09791700 0.86873000 1.0 O O51 1 0.40208300 0.80374500 0.77081300 1.0 O O52 1 0.86873000 0.96706800 0.77081300 1.0 O O53 1 0.80374500 0.77081300 0.40208300 1.0 O O54 1 0.80374500 0.53293200 0.40166200 1.0 O O55 1 0.77081300 0.40208300 0.80374500 1.0 O O56 1 0.69625500 0.09791700 0.72918700 1.0 O O57 1 0.09833800 0.96706800 0.69625500 1.0 O O58 1 0.72918700 0.53293200 0.63127000 1.0 O O59 1 0.63127000 0.72918700 0.53293200 1.0 O O60 1 0.86873000 0.40166200 0.09791700 1.0 O O61 1 0.09791700 0.86873000 0.40166200 1.0 O O62 1 0.96706800 0.69625500 0.09833800 1.0 O O63 1 0.40208300 0.09833800 0.63127000 1.0 O O64 1 0.40166200 0.80374500 0.53293200 1.0 O O65 1 0.96706800 0.77081300 0.86873000 1.0 O O66 1 0.09833800 0.63127000 0.40208300 1.0 O O67 1 0.53293200 0.40166200 0.80374500 1.0 O O68 1 0.77081300 0.86873000 0.96706800 1.0 O O69 1 0.72918700 0.69625500 0.09791700 1.0 O O70 1 0.09791700 0.72918700 0.69625500 1.0 O O71 1 0.13127000 0.59833800 0.90208300 1.0