data_[Zr4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3217]
_cell_length_b [3.6243]
_cell_length_c [9.5421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr2S3]
_chemical_formula_sum '[Zr4 S6]'
_cell_volume [213.0696]
_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  0.1367  0.2500  0.6503  1.0
  Zr  Zr1  2  0.2626  0.2500  0.0040  1.0
  S  S2  2  0.0314  0.7500  0.8326  1.0
  S  S3  2  0.2522  0.7500  0.4958  1.0
  S  S4  2  0.4790  0.7500  0.1724  1.0
]