data_[Cs2Zr2Fe2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2_1/m]
_cell_length_a [9.2358]
_cell_length_b [3.7515]
_cell_length_c [9.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsZrFeS3]
_chemical_formula_sum '[Cs2 Zr2 Fe2 S6]'
_cell_volume [302.9839]
_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
[
  Cs  Cs0  2  0.2272  0.2500  0.2521  1.0
  Zr  Zr1  2  0.3193  0.7500  0.8400  1.0
  Fe  Fe2  2  0.0704  0.2500  0.5999  1.0
  S  S3  2  0.1323  0.2500  0.8554  1.0
  S  S4  2  0.2042  0.7500  0.5480  1.0
  S  S5  2  0.4749  0.7500  0.1432  1.0
]