# generated using pymatgen data_BaThTi4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49941595 _cell_length_b 6.49941616 _cell_length_c 10.61644303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998387 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaThTi4N7 _chemical_formula_sum 'Ba2 Th2 Ti8 N14' _cell_volume 388.38139192 _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 0.66666700 0.33333300 0.58275528 1.0 Ba Ba1 1 0.33333300 0.66666700 0.08275528 1.0 Th Th2 1 0.66666700 0.33333300 0.95077302 1.0 Th Th3 1 0.33333300 0.66666700 0.45077302 1.0 Ti Ti4 1 0.16972121 0.33944142 0.76291720 1.0 Ti Ti5 1 0.83027879 0.16972121 0.26291720 1.0 Ti Ti6 1 0.33944142 0.16972121 0.26291720 1.0 Ti Ti7 1 0.66055858 0.83027879 0.76291720 1.0 Ti Ti8 1 0.16972121 0.83027879 0.76291720 1.0 Ti Ti9 1 0.83027879 0.66055858 0.26291720 1.0 Ti Ti10 1 0.00000000 0.00000000 0.02118180 1.0 Ti Ti11 1 0.00000000 0.00000000 0.52118180 1.0 N N12 1 0.00000000 0.00000000 0.83006518 1.0 N N13 1 0.00000000 0.00000000 0.33006518 1.0 N N14 1 0.84167048 0.68334195 0.08356161 1.0 N N15 1 0.15832952 0.84167048 0.58356161 1.0 N N16 1 0.68334195 0.84167048 0.58356161 1.0 N N17 1 0.31665805 0.15832952 0.08356161 1.0 N N18 1 0.84167048 0.15832952 0.08356161 1.0 N N19 1 0.15832952 0.31665805 0.58356161 1.0 N N20 1 0.49524793 0.50475207 0.81620342 1.0 N N21 1 0.99049586 0.49524793 0.31620342 1.0 N N22 1 0.50475207 0.00950414 0.31620342 1.0 N N23 1 0.49524793 0.99049586 0.81620342 1.0 N N24 1 0.50475207 0.49524793 0.31620342 1.0 N N25 1 0.00950414 0.50475207 0.81620342 1.0