# generated using pymatgen data_Ca2MoH9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61865891 _cell_length_b 8.61866022 _cell_length_c 4.92646227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000262 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MoH9 _chemical_formula_sum 'Ca6 Mo3 H27' _cell_volume 316.91678013 _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 Ca Ca0 1 0.26324963 1.00000000 0.50000000 1.0 Ca Ca1 1 0.00000000 0.26324963 0.50000000 1.0 Ca Ca2 1 0.73675037 0.73675037 0.50000000 1.0 Ca Ca3 1 0.60729617 1.00000000 0.00000000 1.0 Ca Ca4 1 0.00000000 0.60729617 0.00000000 1.0 Ca Ca5 1 0.39270383 0.39270383 0.00000000 1.0 Mo Mo6 1 0.00000000 0.00000000 0.00000000 1.0 Mo Mo7 1 0.33333300 0.66666700 0.50000000 1.0 Mo Mo8 1 0.66666700 0.33333300 0.50000000 1.0 H H9 1 0.84796480 1.00000000 0.25150789 1.0 H H10 1 0.00000000 0.84796480 0.25150789 1.0 H H11 1 0.84796480 1.00000000 0.74849211 1.0 H H12 1 0.00000000 0.84796480 0.74849211 1.0 H H13 1 0.15203520 0.15203520 0.25150789 1.0 H H14 1 0.15203520 0.15203520 0.74849211 1.0 H H15 1 0.20863959 1.00000000 0.00000000 1.0 H H16 1 0.00000000 0.20863959 0.00000000 1.0 H H17 1 0.79136041 0.79136041 0.00000000 1.0 H H18 1 0.18568709 0.52170496 0.24331177 1.0 H H19 1 0.47829504 0.66398113 0.24331177 1.0 H H20 1 0.18568709 0.52170496 0.75668823 1.0 H H21 1 0.52170496 0.18568709 0.75668823 1.0 H H22 1 0.33601887 0.81431291 0.24331177 1.0 H H23 1 0.47829504 0.66398113 0.75668823 1.0 H H24 1 0.66398113 0.47829504 0.75668823 1.0 H H25 1 0.52170496 0.18568709 0.24331177 1.0 H H26 1 0.33601887 0.81431291 0.75668823 1.0 H H27 1 0.66398113 0.47829504 0.24331177 1.0 H H28 1 0.81431291 0.33601887 0.75668823 1.0 H H29 1 0.81431291 0.33601887 0.24331177 1.0 H H30 1 0.32135553 0.45593039 0.50000000 1.0 H H31 1 0.54406961 0.86542514 0.50000000 1.0 H H32 1 0.45593039 0.32135553 0.50000000 1.0 H H33 1 0.13457486 0.67864447 0.50000000 1.0 H H34 1 0.86542514 0.54406961 0.50000000 1.0 H H35 1 0.67864447 0.13457486 0.50000000 1.0