# generated using pymatgen data_Ba6Fe14Cu11S27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.20852400 _cell_length_b 10.32883286 _cell_length_c 10.44188587 _cell_angle_alpha 89.53904977 _cell_angle_beta 89.88420543 _cell_angle_gamma 89.87428441 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Fe14Cu11S27 _chemical_formula_sum 'Ba6 Fe14 Cu11 S27' _cell_volume 1100.97428247 _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 0.30338800 0.00004800 0.99758600 1.0 Ba Ba1 1 0.69680300 0.00065200 0.99706700 1.0 Ba Ba2 1 0.00054200 0.00069100 0.30306700 1.0 Ba Ba3 1 0.00004300 0.99976200 0.69780000 1.0 Ba Ba4 1 0.00036200 0.69667200 0.99713700 1.0 Ba Ba5 1 0.99996400 0.30338900 0.99911600 1.0 Fe Fe6 1 0.37035400 0.63027400 0.13659200 1.0 Fe Fe7 1 0.62953400 0.62874800 0.13520600 1.0 Fe Fe8 1 0.37152700 0.36969600 0.13778000 1.0 Fe Fe9 1 0.62879400 0.36912400 0.13803200 1.0 Fe Fe10 1 0.63044200 0.86707700 0.37235600 1.0 Fe Fe11 1 0.62779400 0.13535100 0.36785300 1.0 Fe Fe12 1 0.13328900 0.63262400 0.36696200 1.0 Fe Fe13 1 0.86561100 0.63234600 0.36841800 1.0 Fe Fe14 1 0.37246700 0.13948300 0.36747700 1.0 Fe Fe15 1 0.50051700 0.50083800 0.50472500 1.0 Fe Fe16 1 0.63278600 0.85978300 0.63186400 1.0 Fe Fe17 1 0.13434500 0.36515000 0.63414200 1.0 Fe Fe18 1 0.36831100 0.86143800 0.63309100 1.0 Fe Fe19 1 0.86596100 0.36534200 0.63449500 1.0 Cu Cu20 1 0.14131600 0.36482000 0.36547600 1.0 Cu Cu21 1 0.85868900 0.36458100 0.36513500 1.0 Cu Cu22 1 0.36422100 0.85925900 0.36483000 1.0 Cu Cu23 1 0.14027600 0.63591400 0.63434700 1.0 Cu Cu24 1 0.63578300 0.14033700 0.63489600 1.0 Cu Cu25 1 0.85969100 0.63571100 0.63430200 1.0 Cu Cu26 1 0.36473900 0.13951700 0.63424200 1.0 Cu Cu27 1 0.63315800 0.63421700 0.85823800 1.0 Cu Cu28 1 0.36713200 0.63375600 0.85895400 1.0 Cu Cu29 1 0.63430400 0.36738500 0.85881100 1.0 Cu Cu30 1 0.36561700 0.36723000 0.85866000 1.0 S S31 1 0.00009200 0.99985300 0.00146800 1.0 S S32 1 0.50020100 0.24795000 0.00195500 1.0 S S33 1 0.21898200 0.77796600 0.21910000 1.0 S S34 1 0.77864400 0.77998900 0.22091000 1.0 S S35 1 0.22183600 0.21978600 0.21951900 1.0 S S36 1 0.77875300 0.21925600 0.21967100 1.0 S S37 1 0.99937400 0.50327700 0.24613900 1.0 S S38 1 0.50040700 0.99891500 0.24257500 1.0 S S39 1 0.49995700 0.50056200 0.27299400 1.0 S S40 1 0.26502200 0.49963100 0.50137800 1.0 S S41 1 0.50026500 0.26800500 0.49986400 1.0 S S42 1 0.99982100 0.75466100 0.49548600 1.0 S S43 1 0.75495700 0.00018200 0.49975800 1.0 S S44 1 0.49949500 0.72973700 0.50191200 1.0 S S45 1 0.73476700 0.49914300 0.50174900 1.0 S S46 1 0.00017900 0.24553000 0.50332500 1.0 S S47 1 0.24806300 0.99945800 0.49962800 1.0 S S48 1 0.50002200 0.50050600 0.73162100 1.0 S S49 1 0.99974800 0.49724500 0.75380800 1.0 S S50 1 0.50023000 0.99715000 0.75296200 1.0 S S51 1 0.22053400 0.78160300 0.77869500 1.0 S S52 1 0.78062900 0.78180400 0.77896000 1.0 S S53 1 0.21819000 0.22170200 0.77911700 1.0 S S54 1 0.78182300 0.22150500 0.77882000 1.0 S S55 1 0.50003400 0.75268700 0.00322200 1.0 S S56 1 0.24773600 0.50062100 0.00368700 1.0 S S57 1 0.75247800 0.50006000 0.00302000 1.0