# generated using pymatgen data_Ba3CaZrWO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03256118 _cell_length_b 6.03256118 _cell_length_c 45.28276000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3CaZrWO9 _chemical_formula_sum 'Ba18 Ca6 Zr6 W6 O54' _cell_volume 1427.14148602 _cell_formula_units_Z 6 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 0.03054500 1.0 Ba Ba1 1 0.33333300 0.66666700 0.13879700 1.0 Ba Ba2 1 0.66666700 0.33333300 0.24984000 1.0 Ba Ba3 1 0.66666700 0.33333300 0.08338900 1.0 Ba Ba4 1 0.00000000 0.00000000 0.35698700 1.0 Ba Ba5 1 0.00000000 0.00000000 0.19472000 1.0 Ba Ba6 1 0.33333300 0.66666700 0.30187900 1.0 Ba Ba7 1 0.33333300 0.66666700 0.47158000 1.0 Ba Ba8 1 0.66666700 0.33333300 0.41657200 1.0 Ba Ba9 1 0.66666700 0.33333300 0.58673400 1.0 Ba Ba10 1 0.00000000 0.00000000 0.69329700 1.0 Ba Ba11 1 0.00000000 0.00000000 0.53251000 1.0 Ba Ba12 1 0.33333300 0.66666700 0.64026800 1.0 Ba Ba13 1 0.33333300 0.66666700 0.80350900 1.0 Ba Ba14 1 0.66666700 0.33333300 0.74822100 1.0 Ba Ba15 1 0.66666700 0.33333300 0.91603900 1.0 Ba Ba16 1 0.00000000 0.00000000 0.86159700 1.0 Ba Ba17 1 0.33333300 0.66666700 0.97445600 1.0 Ca Ca18 1 0.66666700 0.33333300 0.99580600 1.0 Ca Ca19 1 0.00000000 0.00000000 0.10962400 1.0 Ca Ca20 1 0.66666700 0.33333300 0.33653200 1.0 Ca Ca21 1 0.33333300 0.66666700 0.22350900 1.0 Ca Ca22 1 0.00000000 0.00000000 0.44741600 1.0 Ca Ca23 1 0.33333300 0.66666700 0.88502400 1.0 Zr Zr24 1 0.33333300 0.66666700 0.05333900 1.0 Zr Zr25 1 0.66666700 0.33333300 0.16662400 1.0 Zr Zr26 1 0.00000000 0.00000000 0.28033200 1.0 Zr Zr27 1 0.66666700 0.33333300 0.66673800 1.0 Zr Zr28 1 0.33333300 0.66666700 0.56027400 1.0 Zr Zr29 1 0.00000000 0.00000000 0.77497000 1.0 W W30 1 0.33333300 0.66666700 0.39505200 1.0 W W31 1 0.66666700 0.33333300 0.50643100 1.0 W W32 1 0.00000000 0.00000000 0.61367400 1.0 W W33 1 0.33333300 0.66666700 0.72019200 1.0 W W34 1 0.66666700 0.33333300 0.82747500 1.0 W W35 1 0.00000000 0.00000000 0.93825500 1.0 O O36 1 0.16958500 0.33917100 0.07882900 1.0 O O37 1 0.01636700 0.50818300 0.02315200 1.0 O O38 1 0.49181700 0.50818300 0.02315200 1.0 O O39 1 0.16958500 0.83041500 0.07882900 1.0 O O40 1 0.66082900 0.83041500 0.07882900 1.0 O O41 1 0.49181700 0.98363300 0.02315200 1.0 O O42 1 0.50560400 0.01120700 0.19384400 1.0 O O43 1 0.34435800 0.17217900 0.13924200 1.0 O O44 1 0.82782100 0.17217900 0.13924200 1.0 O O45 1 0.50560400 0.49439600 0.19384400 1.0 O O46 1 0.98879300 0.49439600 0.19384400 1.0 O O47 1 0.82782100 0.65564200 0.13924200 1.0 O O48 1 0.84216700 0.68433300 0.31053200 1.0 O O49 1 0.67233700 0.83616900 0.25436900 1.0 O O50 1 0.84216700 0.15783300 0.31053200 1.0 O O51 1 0.16383100 0.83616900 0.25436900 1.0 O O52 1 0.31566700 0.15783300 0.31053200 1.0 O O53 1 0.16383100 0.32766300 0.25436900 1.0 O O54 1 0.18397000 0.36794100 0.42405500 1.0 O O55 1 0.02091900 0.51045900 0.37329800 1.0 O O56 1 0.18397000 0.81603000 0.42405500 1.0 O O57 1 0.48954100 0.51045900 0.37329800 1.0 O O58 1 0.63205900 0.81603000 0.42405500 1.0 O O59 1 0.48954100 0.97908100 0.37329800 1.0 O O60 1 0.35712000 0.17856000 0.48530400 1.0 O O61 1 0.50767500 0.01535000 0.53501100 1.0 O O62 1 0.82144000 0.17856000 0.48530400 1.0 O O63 1 0.50767500 0.49232500 0.53501100 1.0 O O64 1 0.82144000 0.64288000 0.48530400 1.0 O O65 1 0.98465000 0.49232500 0.53501100 1.0 O O66 1 0.65758700 0.82879300 0.58770800 1.0 O O67 1 0.83569400 0.67138800 0.64028200 1.0 O O68 1 0.17120700 0.82879300 0.58770800 1.0 O O69 1 0.83569400 0.16430600 0.64028200 1.0 O O70 1 0.32861200 0.16430600 0.64028200 1.0 O O71 1 0.17120700 0.34241300 0.58770800 1.0 O O72 1 0.01143200 0.50571600 0.69393200 1.0 O O73 1 0.16923800 0.33847600 0.74346700 1.0 O O74 1 0.16923800 0.83076200 0.74346700 1.0 O O75 1 0.49428400 0.50571600 0.69393200 1.0 O O76 1 0.66152400 0.83076200 0.74346700 1.0 O O77 1 0.49428400 0.98856800 0.69393200 1.0 O O78 1 0.33800800 0.16900400 0.79744300 1.0 O O79 1 0.50581000 0.01162100 0.84795200 1.0 O O80 1 0.83099600 0.16900400 0.79744300 1.0 O O81 1 0.50581000 0.49419000 0.84795200 1.0 O O82 1 0.98837900 0.49419000 0.84795200 1.0 O O83 1 0.83099600 0.66199200 0.79744300 1.0 O O84 1 0.84366900 0.68733800 0.96069600 1.0 O O85 1 0.69932200 0.84966100 0.91015800 1.0 O O86 1 0.84366900 0.15633100 0.96069600 1.0 O O87 1 0.15033900 0.84966100 0.91015800 1.0 O O88 1 0.31266200 0.15633100 0.96069600 1.0 O O89 1 0.15033900 0.30067800 0.91015800 1.0