# generated using pymatgen data_Ba2MoH9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.62668206 _cell_length_b 9.62668046 _cell_length_c 5.36874786 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000894 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MoH9 _chemical_formula_sum 'Ba6 Mo3 H27' _cell_volume 430.88044606 _cell_formula_units_Z 3 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 0.26935759 0.50000000 1.0 Ba Ba1 1 0.73064241 0.73064241 0.50000000 1.0 Ba Ba2 1 0.26935759 0.00000000 0.50000000 1.0 Ba Ba3 1 0.00000000 0.60792487 0.00000000 1.0 Ba Ba4 1 0.39207513 0.39207513 0.00000000 1.0 Ba Ba5 1 0.60792487 0.00000000 0.00000000 1.0 Mo Mo6 1 0.66666700 0.33333300 0.50000000 1.0 Mo Mo7 1 0.33333300 0.66666700 0.50000000 1.0 Mo Mo8 1 0.00000000 0.00000000 0.00000000 1.0 H H9 1 0.78827331 0.32251044 0.74332054 1.0 H H10 1 0.67748956 0.46576187 0.74332054 1.0 H H11 1 0.53423813 0.21172669 0.74332054 1.0 H H12 1 0.21172669 0.53423813 0.25667946 1.0 H H13 1 0.53423813 0.21172669 0.25667946 1.0 H H14 1 0.78827331 0.32251044 0.25667946 1.0 H H15 1 0.67748956 0.46576187 0.25667946 1.0 H H16 1 0.32251044 0.78827331 0.74332054 1.0 H H17 1 0.46576187 0.67748956 0.74332054 1.0 H H18 1 0.18632591 1.00000000 0.00000000 1.0 H H19 1 0.81367409 0.81367409 0.00000000 1.0 H H20 1 1.00000000 0.18632591 0.00000000 1.0 H H21 1 0.86565425 0.00000000 0.23431261 1.0 H H22 1 0.13434575 0.13434575 0.76568739 1.0 H H23 1 0.00000000 0.86565425 0.76568739 1.0 H H24 1 0.00000000 0.86565425 0.23431261 1.0 H H25 1 0.13434575 0.13434575 0.23431261 1.0 H H26 1 0.86565425 0.00000000 0.76568739 1.0 H H27 1 0.14474906 0.65500514 0.50000000 1.0 H H28 1 0.51025608 0.85525094 0.50000000 1.0 H H29 1 0.34499486 0.48974392 0.50000000 1.0 H H30 1 0.48974392 0.34499486 0.50000000 1.0 H H31 1 0.85525094 0.51025608 0.50000000 1.0 H H32 1 0.65500514 0.14474906 0.50000000 1.0 H H33 1 0.21172669 0.53423813 0.74332054 1.0 H H34 1 0.32251044 0.78827331 0.25667946 1.0 H H35 1 0.46576187 0.67748956 0.25667946 1.0