# generated using pymatgen data_Ba14Na7CaN6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.10833217 _cell_length_b 22.10833235 _cell_length_c 22.10833154 _cell_angle_alpha 29.88911339 _cell_angle_beta 29.88911255 _cell_angle_gamma 29.88911233 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba14Na7CaN6 _chemical_formula_sum 'Ba28 Na14 Ca2 N12' _cell_volume 2376.54134824 _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 0.13047740 0.84427499 0.38523415 1.0 Ba Ba1 1 0.15572501 0.61476585 0.86952260 1.0 Ba Ba2 1 0.84427499 0.38523415 0.13047740 1.0 Ba Ba3 1 0.55269331 0.55269331 0.55269331 1.0 Ba Ba4 1 0.05269331 0.05269331 0.05269331 1.0 Ba Ba5 1 0.44730669 0.44730669 0.44730669 1.0 Ba Ba6 1 0.86952260 0.15572501 0.61476585 1.0 Ba Ba7 1 0.34427499 0.63047740 0.88523415 1.0 Ba Ba8 1 0.63047740 0.88523415 0.34427499 1.0 Ba Ba9 1 0.18759390 0.53137222 0.72924330 1.0 Ba Ba10 1 0.72924330 0.18759390 0.53137222 1.0 Ba Ba11 1 0.88523415 0.34427499 0.63047740 1.0 Ba Ba12 1 0.22924330 0.03137222 0.68759390 1.0 Ba Ba13 1 0.68759390 0.22924330 0.03137222 1.0 Ba Ba14 1 0.81240610 0.46862778 0.27075670 1.0 Ba Ba15 1 0.94730669 0.94730669 0.94730669 1.0 Ba Ba16 1 0.36952260 0.11476585 0.65572501 1.0 Ba Ba17 1 0.65572501 0.36952260 0.11476585 1.0 Ba Ba18 1 0.53137222 0.72924330 0.18759390 1.0 Ba Ba19 1 0.61476585 0.86952260 0.15572501 1.0 Ba Ba20 1 0.96862778 0.31240610 0.77075670 1.0 Ba Ba21 1 0.27075670 0.81240610 0.46862778 1.0 Ba Ba22 1 0.46862778 0.27075670 0.81240610 1.0 Ba Ba23 1 0.11476585 0.65572501 0.36952260 1.0 Ba Ba24 1 0.03137222 0.68759390 0.22924330 1.0 Ba Ba25 1 0.38523415 0.13047740 0.84427499 1.0 Ba Ba26 1 0.77075670 0.96862778 0.31240610 1.0 Ba Ba27 1 0.31240610 0.77075670 0.96862778 1.0 Na Na28 1 0.66472787 0.66472787 0.66472787 1.0 Na Na29 1 0.95931179 0.54068821 0.25000000 1.0 Na Na30 1 0.45931179 0.75000000 0.04068821 1.0 Na Na31 1 0.22169077 0.22169077 0.22169077 1.0 Na Na32 1 0.72169077 0.72169077 0.72169077 1.0 Na Na33 1 0.54068821 0.25000000 0.95931179 1.0 Na Na34 1 0.16472787 0.16472787 0.16472787 1.0 Na Na35 1 0.83527213 0.83527213 0.83527213 1.0 Na Na36 1 0.27830923 0.27830923 0.27830923 1.0 Na Na37 1 0.33527213 0.33527213 0.33527213 1.0 Na Na38 1 0.25000000 0.95931179 0.54068821 1.0 Na Na39 1 0.77830923 0.77830923 0.77830923 1.0 Na Na40 1 0.75000000 0.04068821 0.45931179 1.0 Na Na41 1 0.04068821 0.45931179 0.75000000 1.0 Ca Ca42 1 0.00000000 0.00000000 0.00000000 1.0 Ca Ca43 1 0.50000000 0.50000000 0.50000000 1.0 N N44 1 0.05755195 0.82530720 0.18777881 1.0 N N45 1 0.68777881 0.32530720 0.55755195 1.0 N N46 1 0.44244805 0.31222119 0.67469280 1.0 N N47 1 0.82530720 0.18777881 0.05755195 1.0 N N48 1 0.67469280 0.44244805 0.31222119 1.0 N N49 1 0.32530720 0.55755195 0.68777881 1.0 N N50 1 0.18777881 0.05755195 0.82530720 1.0 N N51 1 0.55755195 0.68777881 0.32530720 1.0 N N52 1 0.31222119 0.67469280 0.44244805 1.0 N N53 1 0.94244805 0.17469280 0.81222119 1.0 N N54 1 0.81222119 0.94244805 0.17469280 1.0 N N55 1 0.17469280 0.81222119 0.94244805 1.0