# generated using pymatgen data_Ca4(NiH4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09224178 _cell_length_b 6.09224266 _cell_length_c 6.09224284 _cell_angle_alpha 109.47121798 _cell_angle_beta 109.47122090 _cell_angle_gamma 109.47121745 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4(NiH4)3 _chemical_formula_sum 'Ca4 Ni3 H12' _cell_volume 174.06428469 _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 0.00000000 0.00000000 0.50000000 1.0 Ca Ca1 1 0.00000000 0.50000000 0.00000000 1.0 Ca Ca2 1 0.50000000 0.00000000 0.00000000 1.0 Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0 Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0 Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0 Ni Ni6 1 0.50000000 0.00000000 0.50000000 1.0 H H7 1 0.72552644 0.72552644 1.00000000 1.0 H H8 1 0.27447356 0.00000000 0.27447356 1.0 H H9 1 0.00000000 0.27447356 0.27447356 1.0 H H10 1 0.27447356 0.27447356 0.00000000 1.0 H H11 1 0.72552644 1.00000000 0.72552644 1.0 H H12 1 1.00000000 0.72552644 0.72552644 1.0 H H13 1 0.75000000 0.25000000 0.50000000 1.0 H H14 1 0.75000000 0.50000000 0.25000000 1.0 H H15 1 0.50000000 0.25000000 0.75000000 1.0 H H16 1 0.25000000 0.50000000 0.75000000 1.0 H H17 1 0.25000000 0.75000000 0.50000000 1.0 H H18 1 0.50000000 0.75000000 0.25000000 1.0