# generated using pymatgen
data_Zr6FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.72013491
_cell_length_b   15.70029062
_cell_length_c   3.44353751
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6FeS2
_chemical_formula_sum   'Zr24 Fe4 S8'
_cell_volume   687.70823842
_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
  Zr  Zr0  1  0.00000000  0.02619800  0.10534800  1
  Zr  Zr1  1  0.00000000  0.97380200  0.89465200  1
  Zr  Zr2  1  0.50000000  0.47380200  0.60534800  1
  Zr  Zr3  1  0.50000000  0.52619800  0.39465200  1
  Zr  Zr4  1  0.00000000  0.41617800  0.24996800  1
  Zr  Zr5  1  0.00000000  0.58382200  0.75003200  1
  Zr  Zr6  1  0.50000000  0.08382200  0.74996800  1
  Zr  Zr7  1  0.50000000  0.91617800  0.25003200  1
  Zr  Zr8  1  0.00000000  0.08848500  0.58010500  1
  Zr  Zr9  1  0.00000000  0.91151500  0.41989500  1
  Zr  Zr10  1  0.50000000  0.41151500  0.08010500  1
  Zr  Zr11  1  0.50000000  0.58848500  0.91989500  1
  Zr  Zr12  1  0.00000000  0.33068700  0.48380800  1
  Zr  Zr13  1  0.00000000  0.66931300  0.51619200  1
  Zr  Zr14  1  0.50000000  0.16931300  0.98380800  1
  Zr  Zr15  1  0.50000000  0.83068700  0.01619200  1
  Zr  Zr16  1  0.00000000  0.69764000  0.29537300  1
  Zr  Zr17  1  0.00000000  0.30236000  0.70462700  1
  Zr  Zr18  1  0.50000000  0.80236000  0.79537300  1
  Zr  Zr19  1  0.50000000  0.19764000  0.20462700  1
  Zr  Zr20  1  0.00000000  0.62121800  0.08561800  1
  Zr  Zr21  1  0.00000000  0.37878200  0.91438200  1
  Zr  Zr22  1  0.50000000  0.87878200  0.58561800  1
  Zr  Zr23  1  0.50000000  0.12121800  0.41438200  1
  Fe  Fe24  1  0.00000000  0.25869000  0.08850800  1
  Fe  Fe25  1  0.00000000  0.74131000  0.91149200  1
  Fe  Fe26  1  0.50000000  0.24131000  0.58850800  1
  Fe  Fe27  1  0.50000000  0.75869000  0.41149200  1
  S  S28  1  0.00000000  0.06660300  0.28961900  1
  S  S29  1  0.00000000  0.93339700  0.71038100  1
  S  S30  1  0.50000000  0.43339700  0.78961900  1
  S  S31  1  0.50000000  0.56660300  0.21038100  1
  S  S32  1  0.00000000  0.81364300  0.15260300  1
  S  S33  1  0.00000000  0.18635700  0.84739700  1
  S  S34  1  0.50000000  0.68635700  0.65260300  1
  S  S35  1  0.50000000  0.31364300  0.34739700  1
