# generated using pymatgen data_Ba6Ca6Tl5Cu9O29 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88043100 _cell_length_b 3.88043100 _cell_length_c 52.81969000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ca6Tl5Cu9O29 _chemical_formula_sum 'Ba6 Ca6 Tl5 Cu9 O29' _cell_volume 795.34540957 _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 0.74888600 1.0 Ba Ba1 1 0.50000000 0.50000000 0.05107500 1.0 Ba Ba2 1 0.50000000 0.50000000 0.25111400 1.0 Ba Ba3 1 0.50000000 0.50000000 0.94892500 1.0 Ba Ba4 1 0.00000000 0.00000000 0.59875900 1.0 Ba Ba5 1 0.00000000 0.00000000 0.40124100 1.0 Ca Ca6 1 0.00000000 0.00000000 0.46872000 1.0 Ca Ca7 1 0.00000000 0.00000000 0.53128000 1.0 Ca Ca8 1 0.50000000 0.50000000 0.81607900 1.0 Ca Ca9 1 0.50000000 0.50000000 0.87859400 1.0 Ca Ca10 1 0.50000000 0.50000000 0.18392100 1.0 Ca Ca11 1 0.50000000 0.50000000 0.12140600 1.0 Tl Tl12 1 0.50000000 0.50000000 0.34771300 1.0 Tl Tl13 1 0.50000000 0.50000000 0.65228700 1.0 Tl Tl14 1 0.00000000 0.00000000 0.30435700 1.0 Tl Tl15 1 0.00000000 0.00000000 0.00000000 1.0 Tl Tl16 1 0.00000000 0.00000000 0.69564300 1.0 Cu Cu17 1 0.00000000 0.00000000 0.21428500 1.0 Cu Cu18 1 0.00000000 0.00000000 0.84638300 1.0 Cu Cu19 1 0.50000000 0.50000000 0.43806200 1.0 Cu Cu20 1 0.00000000 0.00000000 0.15361700 1.0 Cu Cu21 1 0.50000000 0.50000000 0.56193800 1.0 Cu Cu22 1 0.00000000 0.00000000 0.09085300 1.0 Cu Cu23 1 0.00000000 0.00000000 0.90914700 1.0 Cu Cu24 1 0.00000000 0.00000000 0.78571500 1.0 Cu Cu25 1 0.50000000 0.50000000 0.50000000 1.0 O O26 1 0.00000000 0.50000000 0.78593000 1.0 O O27 1 0.50000000 0.00000000 0.15388000 1.0 O O28 1 0.00000000 0.50000000 0.21407000 1.0 O O29 1 0.50000000 0.50000000 0.61369300 1.0 O O30 1 0.00000000 0.50000000 0.56132500 1.0 O O31 1 0.00000000 0.50000000 0.90629900 1.0 O O32 1 0.50000000 0.00000000 0.78593000 1.0 O O33 1 0.50000000 0.50000000 0.69175300 1.0 O O34 1 0.00000000 0.00000000 0.26585200 1.0 O O35 1 0.00000000 0.00000000 0.96016800 1.0 O O36 1 0.50000000 0.00000000 0.43867500 1.0 O O37 1 0.50000000 0.00000000 0.90629900 1.0 O O38 1 0.50000000 0.50000000 0.30824700 1.0 O O39 1 0.00000000 0.50000000 0.15388000 1.0 O O40 1 0.50000000 0.00000000 0.56132500 1.0 O O41 1 0.00000000 0.00000000 0.34382900 1.0 O O42 1 0.50000000 0.50000000 0.38630700 1.0 O O43 1 0.50000000 0.00000000 0.09370100 1.0 O O44 1 0.50000000 0.00000000 0.21407000 1.0 O O45 1 0.50000000 0.00000000 0.50000000 1.0 O O46 1 0.00000000 0.00000000 0.73414800 1.0 O O47 1 0.00000000 0.50000000 0.84612000 1.0 O O48 1 0.00000000 0.00000000 0.03983200 1.0 O O49 1 0.00000000 0.00000000 0.65617100 1.0 O O50 1 0.00000000 0.50000000 0.43867500 1.0 O O51 1 0.50000000 0.00000000 0.84612000 1.0 O O52 1 0.00000000 0.50000000 0.09370100 1.0 O O53 1 0.00000000 0.50000000 0.50000000 1.0 O O54 1 0.50000000 0.50000000 0.00000000 1.0