data_[Zr9Rh3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Rh  2.2800  1.3500  0.7450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2476]
_cell_length_b [6.2476]
_cell_length_c [17.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr3RhS6]
_chemical_formula_sum '[Zr9 Rh3 S18]'
_cell_volume [601.2283]
_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  0.3272  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0000  1.0
  Rh  Rh2  3  -0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0047  0.6769  0.5798  1.0
]