# generated using pymatgen data_Ba6Ge5N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20063122 _cell_length_b 9.70089511 _cell_length_c 19.01053678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ge5N2 _chemical_formula_sum 'Ba12 Ge10 N4' _cell_volume 774.67714691 _cell_formula_units_Z 2 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 0.50000000 0.75466916 0.50000000 1.0 Ba Ba1 1 -0.00000000 0.24533084 -0.00000000 1.0 Ba Ba2 1 0.50000000 0.11163209 0.68344358 1.0 Ba Ba3 1 0.50000000 0.53557760 0.13984131 1.0 Ba Ba4 1 0.00000000 0.46442240 0.63984131 1.0 Ba Ba5 1 0.00000000 0.46442240 0.36015869 1.0 Ba Ba6 1 0.50000000 0.53557760 0.86015869 1.0 Ba Ba7 1 0.50000000 0.84465947 -0.00000000 1.0 Ba Ba8 1 0.50000000 0.11163209 0.31655642 1.0 Ba Ba9 1 0.00000000 0.88836791 0.81655642 1.0 Ba Ba10 1 -0.00000000 0.88836791 0.18344358 1.0 Ba Ba11 1 0.00000000 0.15534053 0.50000000 1.0 Ge Ge12 1 0.50000000 0.74027197 0.30736646 1.0 Ge Ge13 1 0.00000000 0.84538456 0.36740642 1.0 Ge Ge14 1 0.00000000 0.25972803 0.19263354 1.0 Ge Ge15 1 0.50000000 0.15461544 0.13259358 1.0 Ge Ge16 1 -0.00000000 0.84538456 0.63259358 1.0 Ge Ge17 1 0.50000000 0.74027197 0.69263354 1.0 Ge Ge18 1 -0.00000000 0.25972803 0.80736646 1.0 Ge Ge19 1 -0.00000000 0.59014893 -0.00000000 1.0 Ge Ge20 1 0.50000000 0.15461544 0.86740642 1.0 Ge Ge21 1 0.50000000 0.40985107 0.50000000 1.0 N N22 1 0.50000000 0.29265523 0.42011934 1.0 N N23 1 0.50000000 0.29265523 0.57988066 1.0 N N24 1 0.00000000 0.70734477 0.92011934 1.0 N N25 1 0.00000000 0.70734477 0.07988066 1.0