data_[Zr4Fe2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.5509]
_cell_length_b [3.6820]
_cell_length_c [6.3221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2FeS4]
_chemical_formula_sum '[Zr4 Fe2 S8]'
_cell_volume [279.2082]
_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
[
  Zr  Zr0  2  0.4945  0.5000  0.0062  1.0
  Zr  Zr1  2  0.4989  0.0000  0.4914  1.0
  Fe  Fe2  2  0.3175  0.0000  0.9827  1.0
  S  S3  2  0.1226  0.5000  0.2896  1.0
  S  S4  2  0.1232  0.0000  0.7866  1.0
  S  S5  2  0.3654  0.5000  0.2056  1.0
  S  S6  2  0.3735  0.0000  0.6995  1.0
]