# generated using pymatgen data_Ba3V2P6(HO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.58248740 _cell_length_b 13.58248740 _cell_length_c 13.58248737 _cell_angle_alpha 41.08979427 _cell_angle_beta 41.08979427 _cell_angle_gamma 41.08979300 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3V2P6(HO4)6 _chemical_formula_sum 'Ba6 V4 P12 H12 O48' _cell_volume 977.33891575 _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 0.75000000 0.16081000 0.33919000 1.0 Ba Ba1 1 0.66081000 0.25000000 0.83919000 1.0 Ba Ba2 1 0.83919000 0.66081000 0.25000000 1.0 Ba Ba3 1 0.16081000 0.33919000 0.75000000 1.0 Ba Ba4 1 0.33919000 0.75000000 0.16081000 1.0 Ba Ba5 1 0.25000000 0.83919000 0.66081000 1.0 V V6 1 0.25000000 0.25000000 0.25000000 1.0 V V7 1 0.00000000 0.00000000 0.00000000 1.0 V V8 1 0.50000000 0.50000000 0.50000000 1.0 V V9 1 0.75000000 0.75000000 0.75000000 1.0 P P10 1 0.60205300 0.04676900 0.25538500 1.0 P P11 1 0.04676900 0.25538500 0.60205300 1.0 P P12 1 0.89794700 0.24461500 0.45323100 1.0 P P13 1 0.25538500 0.60205300 0.04676900 1.0 P P14 1 0.54676900 0.10205300 0.75538500 1.0 P P15 1 0.75538500 0.54676900 0.10205300 1.0 P P16 1 0.24461500 0.45323100 0.89794700 1.0 P P17 1 0.45323100 0.89794700 0.24461500 1.0 P P18 1 0.10205300 0.75538500 0.54676900 1.0 P P19 1 0.74461500 0.39794700 0.95323100 1.0 P P20 1 0.95323100 0.74461500 0.39794700 1.0 P P21 1 0.39794700 0.95323100 0.74461500 1.0 H H22 1 0.98614600 0.06541600 0.39075200 1.0 H H23 1 0.60924800 0.01385400 0.93458400 1.0 H H24 1 0.51385400 0.10924800 0.43458400 1.0 H H25 1 0.93458400 0.60924800 0.01385400 1.0 H H26 1 0.89075200 0.56541600 0.48614600 1.0 H H27 1 0.56541600 0.48614600 0.89075200 1.0 H H28 1 0.43458400 0.51385400 0.10924800 1.0 H H29 1 0.06541600 0.39075200 0.98614600 1.0 H H30 1 0.10924800 0.43458400 0.51385400 1.0 H H31 1 0.48614600 0.89075200 0.56541600 1.0 H H32 1 0.39075200 0.98614600 0.06541600 1.0 H H33 1 0.01385400 0.93458400 0.60924800 1.0 O O34 1 0.78050500 0.00050400 0.11657100 1.0 O O35 1 0.48210200 0.18919700 0.17315500 1.0 O O36 1 0.31080300 0.01789800 0.32684500 1.0 O O37 1 0.32684500 0.31080300 0.01789800 1.0 O O38 1 0.18919700 0.17315500 0.48210200 1.0 O O39 1 0.00050400 0.11657100 0.78050500 1.0 O O40 1 0.93803900 0.09833300 0.60437200 1.0 O O41 1 0.90279800 0.18192900 0.38695600 1.0 O O42 1 0.01789800 0.32684500 0.31080300 1.0 O O43 1 0.17315500 0.48210200 0.18919700 1.0 O O44 1 0.61304400 0.09720200 0.81807100 1.0 O O45 1 0.90166700 0.39562800 0.06196100 1.0 O O46 1 0.89562800 0.40166700 0.56196100 1.0 O O47 1 0.59720200 0.11304400 0.31807100 1.0 O O48 1 0.71949500 0.38342900 0.49949600 1.0 O O49 1 0.11657100 0.78050500 0.00050400 1.0 O O50 1 0.43803900 0.10437200 0.59833300 1.0 O O51 1 0.39562800 0.06196100 0.90166700 1.0 O O52 1 0.68192900 0.40279800 0.88695600 1.0 O O53 1 0.50050400 0.28050500 0.61657100 1.0 O O54 1 0.88695600 0.68192900 0.40279800 1.0 O O55 1 0.81807100 0.61304400 0.09720200 1.0 O O56 1 0.59833300 0.43803900 0.10437200 1.0 O O57 1 0.61657100 0.50050400 0.28050500 1.0 O O58 1 0.38342900 0.49949600 0.71949500 1.0 O O59 1 0.40166700 0.56196100 0.89562800 1.0 O O60 1 0.18192900 0.38695600 0.90279800 1.0 O O61 1 0.11304400 0.31807100 0.59720200 1.0 O O62 1 0.49949600 0.71949500 0.38342900 1.0 O O63 1 0.31807100 0.59720200 0.11304400 1.0 O O64 1 0.56196100 0.89562800 0.40166700 1.0 O O65 1 0.60437200 0.93803900 0.09833300 1.0 O O66 1 0.88342900 0.21949500 0.99949600 1.0 O O67 1 0.28050500 0.61657100 0.50050400 1.0 O O68 1 0.40279800 0.88695600 0.68192900 1.0 O O69 1 0.10437200 0.59833300 0.43803900 1.0 O O70 1 0.09833300 0.60437200 0.93803900 1.0 O O71 1 0.38695600 0.90279800 0.18192900 1.0 O O72 1 0.98210200 0.67315500 0.68919700 1.0 O O73 1 0.82684500 0.51789800 0.81080300 1.0 O O74 1 0.09720200 0.81807100 0.61304400 1.0 O O75 1 0.06196100 0.90166700 0.39562800 1.0 O O76 1 0.99949600 0.88342900 0.21949500 1.0 O O77 1 0.81080300 0.82684500 0.51789800 1.0 O O78 1 0.67315500 0.68919700 0.98210200 1.0 O O79 1 0.51789800 0.81080300 0.82684500 1.0 O O80 1 0.68919700 0.98210200 0.67315500 1.0 O O81 1 0.21949500 0.99949600 0.88342900 1.0