data_[Zr9Ru3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2113]
_cell_length_b [6.2113]
_cell_length_c [17.6188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr3RuS6]
_chemical_formula_sum '[Zr9 Ru3 S18]'
_cell_volume [588.6655]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3271  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0000  1.0
  Ru  Ru2  3  -0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0052  0.3255  0.5781  1.0
]