# generated using pymatgen data_Ba17SrSm12Cl68 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.31383138 _cell_length_b 11.31383138 _cell_length_c 21.64728589 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba17SrSm12Cl68 _chemical_formula_sum 'Ba17 Sr1 Sm12 Cl68' _cell_volume 2770.91278409 _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 Ba Ba0 1 0.50000000 0.50000000 0.50000000 1.0 Ba Ba1 1 0.36318699 0.81697199 0.34217654 1.0 Ba Ba2 1 0.86366832 0.31566497 0.84287930 1.0 Ba Ba3 1 0.63681301 0.18302801 0.34217654 1.0 Ba Ba4 1 0.13633168 0.68433503 0.84287930 1.0 Ba Ba5 1 0.81697199 0.63681301 0.34217654 1.0 Ba Ba6 1 0.31566497 0.13633168 0.84287930 1.0 Ba Ba7 1 0.18302801 0.36318699 0.34217654 1.0 Ba Ba8 1 0.68433503 0.86366832 0.84287930 1.0 Ba Ba9 1 0.13633168 0.68433503 0.15712070 1.0 Ba Ba10 1 0.63681301 0.18302801 0.65782346 1.0 Ba Ba11 1 0.86366832 0.31566497 0.15712070 1.0 Ba Ba12 1 0.36318699 0.81697199 0.65782346 1.0 Ba Ba13 1 0.68433503 0.86366832 0.15712070 1.0 Ba Ba14 1 0.18302801 0.36318699 0.65782346 1.0 Ba Ba15 1 0.31566497 0.13633168 0.15712070 1.0 Ba Ba16 1 0.81697199 0.63681301 0.65782346 1.0 Sr Sr17 1 -0.00000000 -0.00000000 0.00000000 1.0 Sm Sm18 1 0.89308309 0.32023274 0.50000000 1.0 Sm Sm19 1 0.39095045 0.82096521 -0.00000000 1.0 Sm Sm20 1 0.60904955 0.17903479 -0.00000000 1.0 Sm Sm21 1 0.10691691 0.67976726 0.50000000 1.0 Sm Sm22 1 0.32023274 0.10691691 0.50000000 1.0 Sm Sm23 1 0.82096521 0.60904955 -0.00000000 1.0 Sm Sm24 1 0.17903479 0.39095045 -0.00000000 1.0 Sm Sm25 1 0.67976726 0.89308309 0.50000000 1.0 Sm Sm26 1 0.50000000 0.50000000 0.18627718 1.0 Sm Sm27 1 -0.00000000 -0.00000000 0.68630730 1.0 Sm Sm28 1 -0.00000000 -0.00000000 0.31369270 1.0 Sm Sm29 1 0.50000000 0.50000000 0.81372282 1.0 Cl Cl30 1 0.72444636 0.13922748 0.50000000 1.0 Cl Cl31 1 0.22468141 0.63849282 0.00000000 1.0 Cl Cl32 1 0.77531859 0.36150718 -0.00000000 1.0 Cl Cl33 1 0.27555364 0.86077252 0.50000000 1.0 Cl Cl34 1 0.13922748 0.27555364 0.50000000 1.0 Cl Cl35 1 0.63849282 0.77531859 0.00000000 1.0 Cl Cl36 1 0.36150718 0.22468141 -0.00000000 1.0 Cl Cl37 1 0.86077252 0.72444636 0.50000000 1.0 Cl Cl38 1 0.41179771 0.30864483 0.25915913 1.0 Cl Cl39 1 0.91186901 0.80862910 0.75966881 1.0 Cl Cl40 1 0.58820229 0.69135517 0.25915913 1.0 Cl Cl41 1 0.08813099 0.19137090 0.75966881 1.0 Cl Cl42 1 0.30864483 0.58820229 0.25915913 1.0 Cl Cl43 1 0.80862910 0.08813099 0.75966881 1.0 Cl Cl44 1 0.69135517 0.41179771 0.25915913 1.0 Cl Cl45 1 0.19137090 0.91186901 0.75966881 1.0 Cl Cl46 1 0.08813099 0.19137090 0.24033119 1.0 Cl Cl47 1 0.58820229 0.69135517 0.74084087 1.0 Cl Cl48 1 0.91186901 0.80862910 0.24033119 1.0 Cl Cl49 1 0.41179771 0.30864483 0.74084087 1.0 Cl Cl50 1 0.19137090 0.91186901 0.24033119 1.0 Cl Cl51 1 0.69135517 0.41179771 0.74084087 1.0 Cl Cl52 1 0.80862910 0.08813099 0.24033119 1.0 Cl Cl53 1 0.30864483 0.58820229 0.74084087 1.0 Cl Cl54 1 0.50000000 -0.00000000 0.07547886 1.0 Cl Cl55 1 -0.00000000 0.50000000 0.57549969 1.0 Cl Cl56 1 -0.00000000 0.50000000 0.07547886 1.0 Cl Cl57 1 0.50000000 -0.00000000 0.57549969 1.0 Cl Cl58 1 -0.00000000 0.50000000 0.42450031 1.0 Cl Cl59 1 0.50000000 -0.00000000 0.92452114 1.0 Cl Cl60 1 0.50000000 -0.00000000 0.42450031 1.0 Cl Cl61 1 -0.00000000 0.50000000 0.92452114 1.0 Cl Cl62 1 0.42792055 0.71019145 0.12074474 1.0 Cl Cl63 1 0.92887118 0.20921453 0.62121052 1.0 Cl Cl64 1 0.57207945 0.28980855 0.12074474 1.0 Cl Cl65 1 0.07112882 0.79078547 0.62121052 1.0 Cl Cl66 1 0.71019145 0.57207945 0.12074474 1.0 Cl Cl67 1 0.20921453 0.07112882 0.62121052 1.0 Cl Cl68 1 0.28980855 0.42792055 0.12074474 1.0 Cl Cl69 1 0.79078547 0.92887118 0.62121052 1.0 Cl Cl70 1 0.07112882 0.79078547 0.37878948 1.0 Cl Cl71 1 0.57207945 0.28980855 0.87925526 1.0 Cl Cl72 1 0.92887118 0.20921453 0.37878948 1.0 Cl Cl73 1 0.42792055 0.71019145 0.87925526 1.0 Cl Cl74 1 0.79078547 0.92887118 0.37878948 1.0 Cl Cl75 1 0.28980855 0.42792055 0.87925526 1.0 Cl Cl76 1 0.20921453 0.07112882 0.37878948 1.0 Cl Cl77 1 0.71019145 0.57207945 0.87925526 1.0 Cl Cl78 1 0.50000000 -0.00000000 0.24980519 1.0 Cl Cl79 1 -0.00000000 0.50000000 0.75019481 1.0 Cl Cl80 1 -0.00000000 0.50000000 0.24980519 1.0 Cl Cl81 1 0.50000000 -0.00000000 0.75019481 1.0 Cl Cl82 1 0.41175495 0.28519901 0.41968384 1.0 Cl Cl83 1 0.91471053 0.79188181 0.92232305 1.0 Cl Cl84 1 0.58824505 0.71480099 0.41968384 1.0 Cl Cl85 1 0.08528947 0.20811819 0.92232305 1.0 Cl Cl86 1 0.28519901 0.58824505 0.41968384 1.0 Cl Cl87 1 0.79188181 0.08528947 0.92232305 1.0 Cl Cl88 1 0.71480099 0.41175495 0.41968384 1.0 Cl Cl89 1 0.20811819 0.91471053 0.92232305 1.0 Cl Cl90 1 0.08528947 0.20811819 0.07767695 1.0 Cl Cl91 1 0.58824505 0.71480099 0.58031616 1.0 Cl Cl92 1 0.91471053 0.79188181 0.07767695 1.0 Cl Cl93 1 0.41175495 0.28519901 0.58031616 1.0 Cl Cl94 1 0.20811819 0.91471053 0.07767695 1.0 Cl Cl95 1 0.71480099 0.41175495 0.58031616 1.0 Cl Cl96 1 0.79188181 0.08528947 0.07767695 1.0 Cl Cl97 1 0.28519901 0.58824505 0.58031616 1.0