# generated using pymatgen
data_Ba3FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54632400
_cell_length_b   9.61038700
_cell_length_c   12.06378600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3FeS5
_chemical_formula_sum   'Ba12 Fe4 S20'
_cell_volume   990.84073903
_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  0.91153400  0.98100500  0.82214000  1.0
  Ba  Ba1  1  0.08846600  0.48100500  0.17786000  1.0
  Ba  Ba2  1  0.58846600  0.51899500  0.32214000  1.0
  Ba  Ba3  1  0.59517000  0.25000000  0.01650200  1.0
  Ba  Ba4  1  0.40483000  0.75000000  0.98349800  1.0
  Ba  Ba5  1  0.41153400  0.01899500  0.67786000  1.0
  Ba  Ba6  1  0.08846600  0.01899500  0.17786000  1.0
  Ba  Ba7  1  0.90483000  0.25000000  0.51650200  1.0
  Ba  Ba8  1  0.91153400  0.51899500  0.82214000  1.0
  Ba  Ba9  1  0.41153400  0.48100500  0.67786000  1.0
  Ba  Ba10  1  0.58846600  0.98100500  0.32214000  1.0
  Ba  Ba11  1  0.09517000  0.75000000  0.48349800  1.0
  Fe  Fe12  1  0.31246600  0.25000000  0.39997600  1.0
  Fe  Fe13  1  0.18753400  0.25000000  0.89997600  1.0
  Fe  Fe14  1  0.68753400  0.75000000  0.60002400  1.0
  Fe  Fe15  1  0.81246600  0.75000000  0.10002400  1.0
  S  S16  1  0.19407100  0.44485200  0.43912200  1.0
  S  S17  1  0.67075500  0.25000000  0.76265300  1.0
  S  S18  1  0.32924500  0.75000000  0.23734700  1.0
  S  S19  1  0.47364300  0.75000000  0.50340600  1.0
  S  S20  1  0.63364600  0.75000000  0.77830300  1.0
  S  S21  1  0.19407100  0.05514800  0.43912200  1.0
  S  S22  1  0.80592900  0.94485200  0.56087800  1.0
  S  S23  1  0.69407100  0.94485200  0.06087800  1.0
  S  S24  1  0.30592900  0.05514800  0.93912200  1.0
  S  S25  1  0.02635700  0.75000000  0.00340600  1.0
  S  S26  1  0.36635400  0.25000000  0.22169700  1.0
  S  S27  1  0.97364300  0.25000000  0.99659400  1.0
  S  S28  1  0.17075500  0.75000000  0.73734700  1.0
  S  S29  1  0.30592900  0.44485200  0.93912200  1.0
  S  S30  1  0.80592900  0.55514800  0.56087800  1.0
  S  S31  1  0.52635700  0.25000000  0.49659400  1.0
  S  S32  1  0.82924500  0.25000000  0.26265300  1.0
  S  S33  1  0.69407100  0.55514800  0.06087800  1.0
  S  S34  1  0.13364600  0.25000000  0.72169700  1.0
  S  S35  1  0.86635400  0.75000000  0.27830300  1.0