# generated using pymatgen data_Cs2Zr7BBr18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.97744576 _cell_length_b 10.97744610 _cell_length_c 10.97744425 _cell_angle_alpha 55.32166509 _cell_angle_beta 55.32167226 _cell_angle_gamma 55.32166592 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Zr7BBr18 _chemical_formula_sum 'Cs2 Zr7 B1 Br18' _cell_volume 833.70087836 _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 Cs Cs0 1 0.77559684 0.77559684 0.77559684 1.0 Cs Cs1 1 0.22440316 0.22440316 0.22440316 1.0 Zr Zr2 1 0.15859722 0.90175685 0.79479462 1.0 Zr Zr3 1 0.84140278 0.09824315 0.20520538 1.0 Zr Zr4 1 0.09824315 0.20520538 0.84140278 1.0 Zr Zr5 1 0.20520538 0.84140278 0.09824315 1.0 Zr Zr6 1 0.90175685 0.79479462 0.15859722 1.0 Zr Zr7 1 0.79479462 0.15859722 0.90175685 1.0 Zr Zr8 1 0.50000000 0.50000000 0.50000000 1.0 B B9 1 0.00000000 0.00000000 0.00000000 1.0 Br Br10 1 0.21371369 0.47234224 0.64508935 1.0 Br Br11 1 0.78628631 0.52765776 0.35491065 1.0 Br Br12 1 0.34850212 0.05492459 0.93084481 1.0 Br Br13 1 0.65149788 0.94507541 0.06915519 1.0 Br Br14 1 0.93084481 0.34850212 0.05492459 1.0 Br Br15 1 0.70931577 0.87451433 0.41801012 1.0 Br Br16 1 0.35491065 0.78628631 0.52765776 1.0 Br Br17 1 0.58198988 0.29068423 0.12548567 1.0 Br Br18 1 0.29068423 0.12548567 0.58198988 1.0 Br Br19 1 0.12548567 0.58198988 0.29068423 1.0 Br Br20 1 0.94507541 0.06915519 0.65149788 1.0 Br Br21 1 0.41801012 0.70931577 0.87451433 1.0 Br Br22 1 0.87451433 0.41801012 0.70931577 1.0 Br Br23 1 0.06915519 0.65149788 0.94507541 1.0 Br Br24 1 0.47234224 0.64508935 0.21371369 1.0 Br Br25 1 0.64508935 0.21371369 0.47234224 1.0 Br Br26 1 0.52765776 0.35491065 0.78628631 1.0 Br Br27 1 0.05492459 0.93084481 0.34850212 1.0