data_[Zr8Se4S12]
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 [C2/m]
_cell_length_a [17.3113]
_cell_length_b [3.7297]
_cell_length_c [12.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2SeS3]
_chemical_formula_sum '[Zr8 Se4 S12]'
_cell_volume [662.5780]
_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  4  0.2493  0.0000  0.1237  1.0
  Zr  Zr1  4  0.2495  0.0000  0.6233  1.0
  Se  Se2  4  0.1293  0.0000  0.6932  1.0
  S  S3  4  0.1442  0.5000  0.4547  1.0
  S  S4  4  0.1456  0.5000  0.9587  1.0
  S  S5  4  0.1465  0.0000  0.2071  1.0
]