# generated using pymatgen data_BaNaPSO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92205693 _cell_length_b 9.92205693 _cell_length_c 9.92205693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaPSO12 _chemical_formula_sum 'Ba4 Na4 P4 S4 O48' _cell_volume 976.79885915 _cell_formula_units_Z 4 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 Ba Ba0 1 0.79464271 0.29464271 0.20535729 1.0 Ba Ba1 1 0.29464271 0.20535729 0.79464271 1.0 Ba Ba2 1 0.20535729 0.79464271 0.29464271 1.0 Ba Ba3 1 0.70535729 0.70535729 0.70535729 1.0 Na Na4 1 0.53340208 0.03340208 0.46659792 1.0 Na Na5 1 0.03340208 0.46659792 0.53340208 1.0 Na Na6 1 0.46659792 0.53340208 0.03340208 1.0 Na Na7 1 0.96659792 0.96659792 0.96659792 1.0 P P8 1 0.27002744 0.77002744 0.72997256 1.0 P P9 1 0.77002744 0.72997256 0.27002744 1.0 P P10 1 0.72997256 0.27002744 0.77002744 1.0 P P11 1 0.22997256 0.22997256 0.22997256 1.0 S S12 1 0.08456795 0.58456795 0.91543205 1.0 S S13 1 0.58456795 0.91543205 0.08456795 1.0 S S14 1 0.91543205 0.08456795 0.58456795 1.0 S S15 1 0.41543205 0.41543205 0.41543205 1.0 O O16 1 0.31160184 0.93622118 0.04115701 1.0 O O17 1 0.95884299 0.81160184 0.56377882 1.0 O O18 1 0.43622118 0.45884299 0.68839816 1.0 O O19 1 0.81160184 0.56377882 0.95884299 1.0 O O20 1 0.45884299 0.68839816 0.43622118 1.0 O O21 1 0.93622118 0.04115701 0.31160184 1.0 O O22 1 0.68839816 0.43622118 0.45884299 1.0 O O23 1 0.04115701 0.31160184 0.93622118 1.0 O O24 1 0.56377882 0.95884299 0.81160184 1.0 O O25 1 0.18839816 0.06377882 0.54115701 1.0 O O26 1 0.54115701 0.18839816 0.06377882 1.0 O O27 1 0.06377882 0.54115701 0.18839816 1.0 O O28 1 0.49574779 0.76832038 0.53078670 1.0 O O29 1 0.46921330 0.99574779 0.73167962 1.0 O O30 1 0.26832038 0.96921330 0.50425221 1.0 O O31 1 0.99574779 0.73167962 0.46921330 1.0 O O32 1 0.96921330 0.50425221 0.26832038 1.0 O O33 1 0.76832038 0.53078670 0.49574779 1.0 O O34 1 0.50425221 0.26832038 0.96921330 1.0 O O35 1 0.53078670 0.49574779 0.76832038 1.0 O O36 1 0.73167962 0.46921330 0.99574779 1.0 O O37 1 0.00425221 0.23167962 0.03078670 1.0 O O38 1 0.03078670 0.00425221 0.23167962 1.0 O O39 1 0.23167962 0.03078670 0.00425221 1.0 O O40 1 0.08310625 0.71500826 0.98565511 1.0 O O41 1 0.01434489 0.58310625 0.78499174 1.0 O O42 1 0.21500826 0.51434489 0.91689375 1.0 O O43 1 0.58310625 0.78499174 0.01434489 1.0 O O44 1 0.51434489 0.91689375 0.21500826 1.0 O O45 1 0.71500826 0.98565511 0.08310625 1.0 O O46 1 0.91689375 0.21500826 0.51434489 1.0 O O47 1 0.98565511 0.08310625 0.71500826 1.0 O O48 1 0.78499174 0.01434489 0.58310625 1.0 O O49 1 0.41689375 0.28499174 0.48565511 1.0 O O50 1 0.48565511 0.41689375 0.28499174 1.0 O O51 1 0.28499174 0.48565511 0.41689375 1.0 O O52 1 0.18989339 0.88995983 0.77344509 1.0 O O53 1 0.22655491 0.68989339 0.61004017 1.0 O O54 1 0.38995983 0.72655491 0.81010661 1.0 O O55 1 0.68989339 0.61004017 0.22655491 1.0 O O56 1 0.72655491 0.81010661 0.38995983 1.0 O O57 1 0.88995983 0.77344509 0.18989339 1.0 O O58 1 0.81010661 0.38995983 0.72655491 1.0 O O59 1 0.77344509 0.18989339 0.88995983 1.0 O O60 1 0.61004017 0.22655491 0.68989339 1.0 O O61 1 0.31010661 0.11004017 0.27344509 1.0 O O62 1 0.27344509 0.31010661 0.11004017 1.0 O O63 1 0.11004017 0.27344509 0.31010661 1.0