# generated using pymatgen data_Ca2(Ni7B2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55120180 _cell_length_b 7.55120180 _cell_length_c 7.55120180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2(Ni7B2)3 _chemical_formula_sum 'Ca2 Ni21 B6' _cell_volume 304.46209558 _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 Ca Ca0 1 0.75000000 0.75000000 0.75000000 1.0 Ca Ca1 1 0.25000000 0.25000000 0.25000000 1.0 Ni Ni2 1 0.00000000 0.00000000 0.33468600 1.0 Ni Ni3 1 0.66531400 0.00000000 0.33468600 1.0 Ni Ni4 1 0.00000000 0.66531400 0.33468600 1.0 Ni Ni5 1 0.66531400 0.33468600 0.00000000 1.0 Ni Ni6 1 0.00000000 0.33468600 0.00000000 1.0 Ni Ni7 1 0.00000000 0.33468600 0.66531400 1.0 Ni Ni8 1 0.33468600 0.66531400 0.00000000 1.0 Ni Ni9 1 0.33468600 0.00000000 0.66531400 1.0 Ni Ni10 1 0.33468600 0.00000000 0.00000000 1.0 Ni Ni11 1 0.00000000 0.00000000 0.66531400 1.0 Ni Ni12 1 0.00000000 0.66531400 0.00000000 1.0 Ni Ni13 1 0.66531400 0.00000000 0.00000000 1.0 Ni Ni14 1 0.61214500 0.61214500 0.16356400 1.0 Ni Ni15 1 0.61214500 0.16356400 0.61214500 1.0 Ni Ni16 1 0.16356400 0.61214500 0.61214500 1.0 Ni Ni17 1 0.61214500 0.61214500 0.61214500 1.0 Ni Ni18 1 0.38785500 0.38785500 0.83643600 1.0 Ni Ni19 1 0.38785500 0.83643600 0.38785500 1.0 Ni Ni20 1 0.83643600 0.38785500 0.38785500 1.0 Ni Ni21 1 0.38785500 0.38785500 0.38785500 1.0 Ni Ni22 1 0.00000000 0.00000000 0.00000000 1.0 B B23 1 0.72786500 0.72786500 0.27213500 1.0 B B24 1 0.27213500 0.72786500 0.27213500 1.0 B B25 1 0.72786500 0.27213500 0.27213500 1.0 B B26 1 0.27213500 0.27213500 0.72786500 1.0 B B27 1 0.72786500 0.27213500 0.72786500 1.0 B B28 1 0.27213500 0.72786500 0.72786500 1.0