# generated using pymatgen data_Ca2CrH9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33423118 _cell_length_b 8.33423226 _cell_length_c 4.78955085 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999574 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CrH9 _chemical_formula_sum 'Ca6 Cr3 H27' _cell_volume 288.10883817 _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 0.26330445 0.00000000 0.50000000 1.0 Ca Ca1 1 1.00000000 0.26330445 0.50000000 1.0 Ca Ca2 1 0.73669555 0.73669555 0.50000000 1.0 Ca Ca3 1 0.60975073 0.00000000 0.00000000 1.0 Ca Ca4 1 1.00000000 0.60975073 0.00000000 1.0 Ca Ca5 1 0.39024927 0.39024927 0.00000000 1.0 Cr Cr6 1 0.00000000 0.00000000 0.00000000 1.0 Cr Cr7 1 0.33333300 0.66666700 0.50000000 1.0 Cr Cr8 1 0.66666700 0.33333300 0.50000000 1.0 H H9 1 0.84868599 0.00000000 0.24979839 1.0 H H10 1 1.00000000 0.84868599 0.24979839 1.0 H H11 1 0.84868599 0.00000000 0.75020161 1.0 H H12 1 1.00000000 0.84868599 0.75020161 1.0 H H13 1 0.15131401 0.15131401 0.24979839 1.0 H H14 1 0.15131401 0.15131401 0.75020161 1.0 H H15 1 0.21919031 0.00000000 0.00000000 1.0 H H16 1 0.00000000 0.21919031 0.00000000 1.0 H H17 1 0.78080969 0.78080969 0.00000000 1.0 H H18 1 0.19949612 0.52843104 0.25384962 1.0 H H19 1 0.47156896 0.67106408 0.25384962 1.0 H H20 1 0.19949612 0.52843104 0.74615038 1.0 H H21 1 0.52843104 0.19949612 0.74615038 1.0 H H22 1 0.32893592 0.80050388 0.25384962 1.0 H H23 1 0.47156896 0.67106408 0.74615038 1.0 H H24 1 0.67106408 0.47156896 0.74615038 1.0 H H25 1 0.52843104 0.19949612 0.25384962 1.0 H H26 1 0.32893592 0.80050388 0.74615038 1.0 H H27 1 0.67106408 0.47156896 0.25384962 1.0 H H28 1 0.80050388 0.32893592 0.74615038 1.0 H H29 1 0.80050388 0.32893592 0.25384962 1.0 H H30 1 0.33551004 0.47559252 0.50000000 1.0 H H31 1 0.52440748 0.85991752 0.50000000 1.0 H H32 1 0.47559252 0.33551004 0.50000000 1.0 H H33 1 0.14008248 0.66448996 0.50000000 1.0 H H34 1 0.85991752 0.52440748 0.50000000 1.0 H H35 1 0.66448996 0.14008248 0.50000000 1.0