# generated using pymatgen data_KBa3Ca4V7Cu3O28 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.42723405 _cell_length_b 11.42723405 _cell_length_c 12.45572300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000031 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa3Ca4V7Cu3O28 _chemical_formula_sum 'K2 Ba6 Ca8 V14 Cu6 O56' _cell_volume 1408.58097160 _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 K K0 1 0.33333300 0.66666700 0.43426300 1.0 K K1 1 0.66666700 0.33333300 0.93426300 1.0 Ba Ba2 1 0.14107200 0.85892800 0.24968000 1.0 Ba Ba3 1 0.14107200 0.28214400 0.24968000 1.0 Ba Ba4 1 0.85892800 0.14107200 0.74968000 1.0 Ba Ba5 1 0.85892800 0.71785600 0.74968000 1.0 Ba Ba6 1 0.28214400 0.14107200 0.74968000 1.0 Ba Ba7 1 0.71785600 0.85892800 0.24968000 1.0 Ca Ca8 1 0.00000000 0.00000000 0.99714700 1.0 Ca Ca9 1 0.54108600 0.45891400 0.53426600 1.0 Ca Ca10 1 0.08217300 0.54108600 0.03426600 1.0 Ca Ca11 1 0.45891400 0.91782700 0.03426600 1.0 Ca Ca12 1 0.54108600 0.08217300 0.53426600 1.0 Ca Ca13 1 0.45891400 0.54108600 0.03426600 1.0 Ca Ca14 1 0.91782700 0.45891400 0.53426600 1.0 Ca Ca15 1 0.00000000 0.00000000 0.49714700 1.0 V V16 1 0.17779900 0.35559900 0.58644600 1.0 V V17 1 0.17556700 0.35113400 0.90905000 1.0 V V18 1 0.82220100 0.17779900 0.08644600 1.0 V V19 1 0.64886600 0.82443300 0.90905000 1.0 V V20 1 0.17779900 0.82220100 0.58644600 1.0 V V21 1 0.35559900 0.17779900 0.08644600 1.0 V V22 1 0.82220100 0.64440100 0.08644600 1.0 V V23 1 0.82443300 0.64886600 0.40905000 1.0 V V24 1 0.64440100 0.82220100 0.58644600 1.0 V V25 1 0.82443300 0.17556700 0.40905000 1.0 V V26 1 0.35113400 0.17556700 0.40905000 1.0 V V27 1 0.33333300 0.66666700 0.17960100 1.0 V V28 1 0.66666700 0.33333300 0.67960100 1.0 V V29 1 0.17556700 0.82443300 0.90905000 1.0 Cu Cu30 1 0.08421100 0.54210600 0.75196700 1.0 Cu Cu31 1 0.54210600 0.45789400 0.25196700 1.0 Cu Cu32 1 0.45789400 0.91578900 0.75196700 1.0 Cu Cu33 1 0.91578900 0.45789400 0.25196700 1.0 Cu Cu34 1 0.45789400 0.54210600 0.75196700 1.0 Cu Cu35 1 0.54210600 0.08421100 0.25196700 1.0 O O36 1 0.19371000 0.38742100 0.45233800 1.0 O O37 1 0.57621100 0.91979500 0.63935800 1.0 O O38 1 0.66666700 0.33333300 0.53858400 1.0 O O39 1 0.33333300 0.66666700 0.03858400 1.0 O O40 1 0.18186300 0.09093100 0.37245100 1.0 O O41 1 0.58302200 0.41697800 0.72092300 1.0 O O42 1 0.90906900 0.81813700 0.37245100 1.0 O O43 1 0.65641600 0.57621100 0.13935800 1.0 O O44 1 0.16604300 0.58302200 0.22092300 1.0 O O45 1 0.65641600 0.08020500 0.13935800 1.0 O O46 1 0.57621100 0.65641600 0.63935800 1.0 O O47 1 0.37795000 0.18897500 0.54532300 1.0 O O48 1 0.83395700 0.41697800 0.72092300 1.0 O O49 1 0.08020500 0.42378900 0.63935800 1.0 O O50 1 0.90906900 0.09093100 0.37245100 1.0 O O51 1 0.41697800 0.58302200 0.22092300 1.0 O O52 1 0.81102500 0.62205000 0.54532300 1.0 O O53 1 0.18897500 0.81102500 0.04532300 1.0 O O54 1 0.38742100 0.19371000 0.95233800 1.0 O O55 1 0.80629000 0.19371000 0.95233800 1.0 O O56 1 0.42378900 0.08020500 0.13935800 1.0 O O57 1 0.18390500 0.09195300 0.11596200 1.0 O O58 1 0.42378900 0.34358400 0.13935800 1.0 O O59 1 0.09093100 0.90906900 0.87245100 1.0 O O60 1 0.09093100 0.18186300 0.87245100 1.0 O O61 1 0.62205000 0.81102500 0.04532300 1.0 O O62 1 0.08216100 0.65619400 0.86415600 1.0 O O63 1 0.65619400 0.57403200 0.36415600 1.0 O O64 1 0.42596800 0.34380600 0.36415600 1.0 O O65 1 0.91979500 0.34358400 0.13935800 1.0 O O66 1 0.57403200 0.65619400 0.86415600 1.0 O O67 1 0.08216100 0.42596800 0.86415600 1.0 O O68 1 0.91979500 0.57621100 0.13935800 1.0 O O69 1 0.34358400 0.42378900 0.63935800 1.0 O O70 1 0.65619400 0.08216100 0.36415600 1.0 O O71 1 0.90804700 0.81609500 0.11596200 1.0 O O72 1 0.81813700 0.90906900 0.87245100 1.0 O O73 1 0.34380600 0.91783900 0.86415600 1.0 O O74 1 0.18897500 0.37795000 0.04532300 1.0 O O75 1 0.57403200 0.91783900 0.86415600 1.0 O O76 1 0.81609500 0.90804700 0.61596200 1.0 O O77 1 0.91783900 0.57403200 0.36415600 1.0 O O78 1 0.09195300 0.18390500 0.61596200 1.0 O O79 1 0.34358400 0.91979500 0.63935800 1.0 O O80 1 0.91783900 0.34380600 0.36415600 1.0 O O81 1 0.58302200 0.16604300 0.72092300 1.0 O O82 1 0.61257900 0.80629000 0.45233800 1.0 O O83 1 0.42596800 0.08216100 0.36415600 1.0 O O84 1 0.19371000 0.80629000 0.45233800 1.0 O O85 1 0.41697800 0.83395700 0.22092300 1.0 O O86 1 0.81102500 0.18897500 0.54532300 1.0 O O87 1 0.08020500 0.65641600 0.63935800 1.0 O O88 1 0.09195300 0.90804700 0.61596200 1.0 O O89 1 0.34380600 0.42596800 0.86415600 1.0 O O90 1 0.90804700 0.09195300 0.11596200 1.0 O O91 1 0.80629000 0.61257900 0.95233800 1.0