# generated using pymatgen
data_Ba2ScFeAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98864643
_cell_length_b   5.96815023
_cell_length_c   17.14926900
_cell_angle_alpha   89.99765448
_cell_angle_beta   89.99994058
_cell_angle_gamma   89.99962089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScFeAsO3
_chemical_formula_sum   'Ba8 Sc4 Fe4 As4 O12'
_cell_volume   612.93445093
_cell_formula_units_Z   4
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  0.75011000  0.99848000  0.19196700  1.0
  Ba  Ba1  1  0.24988800  0.49850700  0.19197400  1.0
  Ba  Ba2  1  0.24989000  0.99850500  0.80802500  1.0
  Ba  Ba3  1  0.75011500  0.49848100  0.80803200  1.0
  Ba  Ba4  1  0.75000900  0.00000200  0.41497100  1.0
  Ba  Ba5  1  0.24999000  0.50000500  0.41497300  1.0
  Ba  Ba6  1  0.24999700  0.99998100  0.58502700  1.0
  Ba  Ba7  1  0.75001400  0.49998000  0.58502900  1.0
  Sc  Sc8  1  0.25002800  0.99977900  0.31348900  1.0
  Sc  Sc9  1  0.74996300  0.49977200  0.31349000  1.0
  Sc  Sc10  1  0.74997300  0.99976600  0.68651000  1.0
  Sc  Sc11  1  0.25003800  0.49977300  0.68651000  1.0
  Fe  Fe12  1  0.99993500  0.24721400  0.00006000  1.0
  Fe  Fe13  1  0.00000200  0.74722300  0.99994100  1.0
  Fe  Fe14  1  0.50003400  0.76220200  0.99998200  1.0
  Fe  Fe15  1  0.49996800  0.26221700  0.00002100  1.0
  As  As16  1  0.25076000  0.99757100  0.08865100  1.0
  As  As17  1  0.74926300  0.49765400  0.08866600  1.0
  As  As18  1  0.74925200  0.99764500  0.91133900  1.0
  As  As19  1  0.25074900  0.49756300  0.91134900  1.0
  O  O20  1  0.25000400  0.00000300  0.42881600  1.0
  O  O21  1  0.74999400  0.50000100  0.42881700  1.0
  O  O22  1  0.75000100  0.99999800  0.57118200  1.0
  O  O23  1  0.25000900  0.49999900  0.57118200  1.0
  O  O24  1  0.49995500  0.74974700  0.29461000  1.0
  O  O25  1  0.99987000  0.24968900  0.29462400  1.0
  O  O26  1  0.50003700  0.24974900  0.29461400  1.0
  O  O27  1  0.00012100  0.74969300  0.29462900  1.0
  O  O28  1  0.50005700  0.74972900  0.70538600  1.0
  O  O29  1  0.00014100  0.24967300  0.70537200  1.0
  O  O30  1  0.49995100  0.24973000  0.70539000  1.0
  O  O31  1  0.99986500  0.74967200  0.70537700  1.0