# generated using pymatgen data_Ca3Np4PaH24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65735149 _cell_length_b 6.72292796 _cell_length_c 6.71804626 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Np4PaH24 _chemical_formula_sum 'Ca3 Np4 Pa1 H24' _cell_volume 300.67888733 _cell_formula_units_Z 1 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 0.24387611 0.00000000 0.49857168 1.0 Ca Ca1 1 0.75612389 0.00000000 0.49857168 1.0 Ca Ca2 1 0.00000000 0.50000000 0.25033129 1.0 Np Np3 1 0.00000000 0.00000000 0.99939098 1.0 Np Np4 1 0.00000000 0.50000000 0.75104302 1.0 Np Np5 1 0.50000000 0.75252991 0.00069681 1.0 Np Np6 1 0.50000000 0.24747009 0.00069681 1.0 Pa Pa7 1 0.50000000 0.50000000 0.50159270 1.0 H H8 1 0.00000000 0.15256555 0.28494897 1.0 H H9 1 0.50000000 0.21893090 0.65835394 1.0 H H10 1 0.50000000 0.78200055 0.34323108 1.0 H H11 1 0.79293944 0.64867884 0.51077181 1.0 H H12 1 0.20706056 0.64867884 0.51077181 1.0 H H13 1 0.34798664 0.50000000 0.79889179 1.0 H H14 1 0.65201336 0.50000000 0.79889179 1.0 H H15 1 0.30868041 0.00000000 0.14990556 1.0 H H16 1 0.15613973 0.29515688 0.98803023 1.0 H H17 1 0.84386027 0.70484312 0.98803023 1.0 H H18 1 0.31017003 0.00000000 0.85102312 1.0 H H19 1 0.84386027 0.29515688 0.98803023 1.0 H H20 1 0.69131959 0.00000000 0.14990556 1.0 H H21 1 0.68982997 0.00000000 0.85102312 1.0 H H22 1 0.15613973 0.70484312 0.98803023 1.0 H H23 1 0.00000000 0.84209643 0.71231145 1.0 H H24 1 0.00000000 0.15790357 0.71231145 1.0 H H25 1 0.00000000 0.84743445 0.28494897 1.0 H H26 1 0.64892800 0.50000000 0.20328353 1.0 H H27 1 0.35107200 0.50000000 0.20328353 1.0 H H28 1 0.79293944 0.35132116 0.51077181 1.0 H H29 1 0.20706056 0.35132116 0.51077181 1.0 H H30 1 0.50000000 0.78106910 0.65835394 1.0 H H31 1 0.50000000 0.21799945 0.34323108 1.0