data_[Zr2S10]
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 [3.5411]
_cell_length_b [11.7055]
_cell_length_c [7.4990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrS5]
_chemical_formula_sum '[Zr2 S10]'
_cell_volume [302.2608]
_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  0.3301  0.2500  0.6435  1.0
  S  S1  4  0.0620  0.6606  0.1369  1.0
  S  S2  4  0.2506  0.0549  0.4515  1.0
  S  S3  2  0.3001  0.7500  0.6151  1.0
]