data_[Zr4Ge4Se4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6435]
_cell_length_b [15.7036]
_cell_length_c [10.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZrGeSeS3]
_chemical_formula_sum '[Zr4 Ge4 Se4 S12]'
_cell_volume [600.2593]
_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  0.0000  0.3420  0.2313  1
  Ge  Ge1  4  0.0000  0.2214  0.0233  1
  Se  Se2  4  0.0000  0.2796  0.8024  1
  S  S3  4  0.0000  0.0385  0.7450  1
  S  S4  4  0.0000  0.1023  0.5711  1
  S  S5  4  0.0000  0.3732  0.4878  1
]