# generated using pymatgen data_BaPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30912300 _cell_length_b 14.06858200 _cell_length_c 16.10225300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPO4 _chemical_formula_sum 'Ba12 P12 O48' _cell_volume 1202.70678030 _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 Ba Ba0 1 0.25319000 0.61494100 0.91354200 1.0 Ba Ba1 1 0.74681000 0.38505900 0.41354200 1.0 Ba Ba2 1 0.75319000 0.88505900 0.41354200 1.0 Ba Ba3 1 0.24681000 0.11494100 0.91354200 1.0 Ba Ba4 1 0.23832500 0.62932500 0.57954700 1.0 Ba Ba5 1 0.76167500 0.37067500 0.07954700 1.0 Ba Ba6 1 0.73832500 0.87067500 0.07954700 1.0 Ba Ba7 1 0.26167500 0.12932500 0.57954700 1.0 Ba Ba8 1 0.77999500 0.87191000 0.75207600 1.0 Ba Ba9 1 0.22000500 0.12809000 0.25207600 1.0 Ba Ba10 1 0.27999500 0.62809000 0.25207600 1.0 Ba Ba11 1 0.72000500 0.37191000 0.75207600 1.0 P P12 1 0.26883300 0.86877000 0.91458500 1.0 P P13 1 0.73116700 0.13123000 0.41458500 1.0 P P14 1 0.76883300 0.63123000 0.41458500 1.0 P P15 1 0.23116700 0.36877000 0.91458500 1.0 P P16 1 0.71552200 0.62099900 0.75087900 1.0 P P17 1 0.28447800 0.37900100 0.25087900 1.0 P P18 1 0.21552200 0.87900100 0.25087900 1.0 P P19 1 0.78447800 0.12099900 0.75087900 1.0 P P20 1 0.30430400 0.88049500 0.58347700 1.0 P P21 1 0.69569600 0.11950500 0.08347700 1.0 P P22 1 0.80430400 0.61950500 0.08347700 1.0 P P23 1 0.19569600 0.38049500 0.58347700 1.0 O O24 1 0.31517700 0.93258300 0.99151100 1.0 O O25 1 0.68482300 0.06741700 0.49151100 1.0 O O26 1 0.81517700 0.56741700 0.49151100 1.0 O O27 1 0.18482300 0.43258300 0.99151100 1.0 O O28 1 0.21408600 0.93027600 0.83698300 1.0 O O29 1 0.78591400 0.06972400 0.33698300 1.0 O O30 1 0.71408600 0.56972400 0.33698300 1.0 O O31 1 0.28591400 0.43027600 0.83698300 1.0 O O32 1 0.03540800 0.80347700 0.92740700 1.0 O O33 1 0.96459200 0.19652300 0.42740700 1.0 O O34 1 0.53540800 0.69652300 0.42740700 1.0 O O35 1 0.46459200 0.30347700 0.92740700 1.0 O O36 1 0.50916700 0.80660300 0.90310200 1.0 O O37 1 0.49083300 0.19339700 0.40310200 1.0 O O38 1 0.00916700 0.69339700 0.40310200 1.0 O O39 1 0.99083300 0.30660300 0.90310200 1.0 O O40 1 0.49181800 0.69017600 0.77007800 1.0 O O41 1 0.50818200 0.30982400 0.27007800 1.0 O O42 1 0.99181800 0.80982400 0.27007800 1.0 O O43 1 0.00818200 0.19017600 0.77007800 1.0 O O44 1 0.95101900 0.67899300 0.72600200 1.0 O O45 1 0.04898100 0.32100700 0.22600200 1.0 O O46 1 0.45101900 0.82100700 0.22600200 1.0 O O47 1 0.54898100 0.17899300 0.72600200 1.0 O O48 1 0.78220300 0.55964900 0.82722300 1.0 O O49 1 0.21779700 0.44035100 0.32722300 1.0 O O50 1 0.28220300 0.94035100 0.32722300 1.0 O O51 1 0.71779700 0.05964900 0.82722300 1.0 O O52 1 0.61584300 0.55838600 0.67893800 1.0 O O53 1 0.38415700 0.44161400 0.17893800 1.0 O O54 1 0.11584300 0.94161400 0.17893800 1.0 O O55 1 0.88415700 0.05838600 0.67893800 1.0 O O56 1 0.39606600 0.94755500 0.65341000 1.0 O O57 1 0.60393400 0.05244500 0.15341000 1.0 O O58 1 0.89606600 0.55244500 0.15341000 1.0 O O59 1 0.10393400 0.44755500 0.65341000 1.0 O O60 1 0.21262700 0.93767900 0.50738900 1.0 O O61 1 0.78737300 0.06232100 0.00738900 1.0 O O62 1 0.71262700 0.56232100 0.00738900 1.0 O O63 1 0.28737300 0.43767900 0.50738900 1.0 O O64 1 0.07899000 0.81861300 0.61163100 1.0 O O65 1 0.92101000 0.18138700 0.11163100 1.0 O O66 1 0.57899000 0.68138700 0.11163100 1.0 O O67 1 0.42101000 0.31861300 0.61163100 1.0 O O68 1 0.53398400 0.81587300 0.56222200 1.0 O O69 1 0.46601600 0.18412700 0.06222200 1.0 O O70 1 0.03398400 0.68412700 0.06222200 1.0 O O71 1 0.96601600 0.31587300 0.56222200 1.0