# generated using pymatgen data_BaNb7(P2O11)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.20576186 _cell_length_b 10.20576186 _cell_length_c 14.91258700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999912 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNb7(P2O11)3 _chemical_formula_sum 'Ba2 Nb14 P12 O66' _cell_volume 1345.16167996 _cell_formula_units_Z 2 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 0.00000000 0.00000000 0.75000000 1.0 Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0 Nb Nb2 1 0.23608700 0.42805900 0.62253100 1.0 Nb Nb3 1 0.42805900 0.23608700 0.12253100 1.0 Nb Nb4 1 0.33333300 0.66666700 0.25000000 1.0 Nb Nb5 1 0.80802900 0.57194100 0.12253100 1.0 Nb Nb6 1 0.80802900 0.23608700 0.37746900 1.0 Nb Nb7 1 0.19197100 0.42805900 0.87746900 1.0 Nb Nb8 1 0.57194100 0.80802900 0.62253100 1.0 Nb Nb9 1 0.76391300 0.19197100 0.12253100 1.0 Nb Nb10 1 0.57194100 0.76391300 0.87746900 1.0 Nb Nb11 1 0.66666700 0.33333300 0.75000000 1.0 Nb Nb12 1 0.42805900 0.19197100 0.37746900 1.0 Nb Nb13 1 0.19197100 0.76391300 0.62253100 1.0 Nb Nb14 1 0.76391300 0.57194100 0.37746900 1.0 Nb Nb15 1 0.23608700 0.80802900 0.87746900 1.0 P P16 1 0.35084900 0.19685200 0.88605700 1.0 P P17 1 0.15399700 0.35084900 0.11394300 1.0 P P18 1 0.80314800 0.15399700 0.88605700 1.0 P P19 1 0.64915100 0.80314800 0.11394300 1.0 P P20 1 0.19685200 0.35084900 0.38605700 1.0 P P21 1 0.84600300 0.64915100 0.88605700 1.0 P P22 1 0.35084900 0.15399700 0.61394300 1.0 P P23 1 0.80314800 0.64915100 0.61394300 1.0 P P24 1 0.64915100 0.84600300 0.38605700 1.0 P P25 1 0.84600300 0.19685200 0.61394300 1.0 P P26 1 0.15399700 0.80314800 0.38605700 1.0 P P27 1 0.19685200 0.84600300 0.11394300 1.0 O O28 1 0.84663300 0.41030200 0.10595800 1.0 O O29 1 0.50240700 0.69601500 0.16812800 1.0 O O30 1 0.29269500 0.26074400 0.64438500 1.0 O O31 1 0.70730500 0.96804900 0.14438500 1.0 O O32 1 0.69601500 0.50240700 0.66812800 1.0 O O33 1 0.99173100 0.22571900 0.13735200 1.0 O O34 1 0.29269500 0.03195100 0.85561500 1.0 O O35 1 0.96804900 0.26074400 0.85561500 1.0 O O36 1 0.83175800 0.61569500 0.98632700 1.0 O O37 1 0.03195100 0.29269500 0.35561500 1.0 O O38 1 0.77428100 0.00826900 0.36264800 1.0 O O39 1 0.16824200 0.78393800 0.48632700 1.0 O O40 1 0.55358200 0.77679100 0.75000000 1.0 O O41 1 0.49759300 0.30398500 0.83187200 1.0 O O42 1 0.22571900 0.99173100 0.63735200 1.0 O O43 1 0.76601200 0.77428100 0.63735200 1.0 O O44 1 0.22571900 0.23398800 0.86264800 1.0 O O45 1 0.23398800 0.22571900 0.36264800 1.0 O O46 1 0.58969800 0.15336700 0.39404200 1.0 O O47 1 0.49759300 0.19360900 0.66812800 1.0 O O48 1 0.23398800 0.00826900 0.13735200 1.0 O O49 1 0.00826900 0.77428100 0.86264800 1.0 O O50 1 0.77428100 0.76601200 0.13735200 1.0 O O51 1 0.96804900 0.70730500 0.64438500 1.0 O O52 1 0.30398500 0.49759300 0.33187200 1.0 O O53 1 0.61569500 0.83175800 0.48632700 1.0 O O54 1 0.99173100 0.76601200 0.36264800 1.0 O O55 1 0.69601500 0.19360900 0.83187200 1.0 O O56 1 0.43633100 0.84663300 0.89404200 1.0 O O57 1 0.16824200 0.38430500 0.01367300 1.0 O O58 1 0.56366900 0.41030200 0.39404200 1.0 O O59 1 0.80639100 0.50240700 0.83187200 1.0 O O60 1 0.41030200 0.84663300 0.60595800 1.0 O O61 1 0.43633100 0.58969800 0.60595800 1.0 O O62 1 0.26074400 0.96804900 0.35561500 1.0 O O63 1 0.22320900 0.77679100 0.75000000 1.0 O O64 1 0.15336700 0.58969800 0.89404200 1.0 O O65 1 0.21606200 0.83175800 0.01367300 1.0 O O66 1 0.41030200 0.56366900 0.89404200 1.0 O O67 1 0.38430500 0.16824200 0.51367300 1.0 O O68 1 0.22320900 0.44641800 0.75000000 1.0 O O69 1 0.73925600 0.03195100 0.64438500 1.0 O O70 1 0.76601200 0.99173100 0.86264800 1.0 O O71 1 0.58969800 0.43633100 0.10595800 1.0 O O72 1 0.03195100 0.73925600 0.14438500 1.0 O O73 1 0.84663300 0.43633100 0.39404200 1.0 O O74 1 0.30398500 0.80639100 0.16812800 1.0 O O75 1 0.38430500 0.21606200 0.98632700 1.0 O O76 1 0.50240700 0.80639100 0.33187200 1.0 O O77 1 0.21606200 0.38430500 0.48632700 1.0 O O78 1 0.78393800 0.61569500 0.51367300 1.0 O O79 1 0.61569500 0.78393800 0.01367300 1.0 O O80 1 0.15336700 0.56366900 0.60595800 1.0 O O81 1 0.19360900 0.69601500 0.33187200 1.0 O O82 1 0.77679100 0.22320900 0.25000000 1.0 O O83 1 0.73925600 0.70730500 0.85561500 1.0 O O84 1 0.70730500 0.73925600 0.35561500 1.0 O O85 1 0.80639100 0.30398500 0.66812800 1.0 O O86 1 0.26074400 0.29269500 0.14438500 1.0 O O87 1 0.77679100 0.55358200 0.25000000 1.0 O O88 1 0.56366900 0.15336700 0.10595800 1.0 O O89 1 0.78393800 0.16824200 0.98632700 1.0 O O90 1 0.19360900 0.49759300 0.16812800 1.0 O O91 1 0.44641800 0.22320900 0.25000000 1.0 O O92 1 0.83175800 0.21606200 0.51367300 1.0 O O93 1 0.00826900 0.23398800 0.63735200 1.0