data_[Zr4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [21.8400]
_cell_length_b [3.6094]
_cell_length_c [6.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2SeS3]
_chemical_formula_sum '[Zr4 Se2 S6]'
_cell_volume [492.4833]
_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  0.4964  0.5000  0.0729  1
  Zr  Zr1  2  0.4998  0.0000  0.5777  1
  Se  Se2  2  0.0785  0.5000  0.2405  1
  S  S3  2  0.0707  0.0000  0.7428  1
  S  S4  2  0.4265  0.5000  0.7404  1
  S  S5  2  0.4281  0.0000  0.2437  1
]